Molecule SMILES: CC1CC2CCOC12C
Rotational constants A, B, C (GHz): 2.10157, 1.63477, 1.48319
Dipole moment mu (Debye): 1.2802
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1101.0519
Zero-point vibrational energy (Hartree): 0.206369
Internal energy at 0 K (Hartree): -388.303551
Internal energy at 298.15 K (Hartree): -388.29464
Enthalpy at 298.15 K (Hartree): -388.293696
Free energy at 298.15 K (Hartree): -388.336611
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -2171.7923337661
Atomization energy at 298.15 K (kcal/mol): -2186.6423342511
Atomization enthalpy at 298.15 K (kcal/mol): -2199.683226289
Atomization free energy at 298.15 K (kcal/mol): -2016.5409595851