Molecule SMILES: CC1CC2CC2C(C)O1
Rotational constants A, B, C (GHz): 2.28611, 1.58667, 1.06638
Dipole moment mu (Debye): 1.1429
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1228.0067
Zero-point vibrational energy (Hartree): 0.206648
Internal energy at 0 K (Hartree): -388.300272
Internal energy at 298.15 K (Hartree): -388.291358
Enthalpy at 298.15 K (Hartree): -388.290414
Free energy at 298.15 K (Hartree): -388.33343
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -2169.7347317551
Atomization energy at 298.15 K (kcal/mol): -2184.5828497131
Atomization enthalpy at 298.15 K (kcal/mol): -2197.623741751
Atomization free energy at 298.15 K (kcal/mol): -2014.5448534561