Molecule SMILES: C1CC2(C1)C1C3OC2C13
Rotational constants A, B, C (GHz): 3.85455, 1.46353, 1.33935
Dipole moment mu (Debye): 1.7006
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1010.3677
Zero-point vibrational energy (Hartree): 0.160293
Internal energy at 0 K (Hartree): -385.805654
Internal energy at 298.15 K (Hartree): -385.798677
Enthalpy at 298.15 K (Hartree): -385.797732
Free energy at 298.15 K (Hartree): -385.836955
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1860.0427250211
Atomization energy at 298.15 K (kcal/mol): -1872.5521169361
Atomization enthalpy at 298.15 K (kcal/mol): -1883.220397445
Atomization free energy at 298.15 K (kcal/mol): -1730.4294860531