Molecule SMILES: OCC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.35035, 1.35098, 1.29086
Dipole moment mu (Debye): 1.302
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1084.4205
Zero-point vibrational energy (Hartree): 0.184878
Internal energy at 0 K (Hartree): -387.054076
Internal energy at 298.15 K (Hartree): -387.04648
Enthalpy at 298.15 K (Hartree): -387.045536
Free energy at 298.15 K (Hartree): -387.08602
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -2015.5871459051
Atomization energy at 298.15 K (kcal/mol): -2029.485215237
Atomization enthalpy at 298.15 K (kcal/mol): -2041.340115265
Atomization free energy at 298.15 K (kcal/mol): -1873.006433452