Molecule SMILES: C1CC1C(C2CC2)O
Rotational constants A, B, C (GHz): 4.30223, 1.24837, 1.10556
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1145.1188
Zero-point vibrational energy (Hartree): 0.176637
Internal energy at 0 K (Hartree): -348.973252
Internal energy at 298.15 K (Hartree): -348.964624
Enthalpy at 298.15 K (Hartree): -348.963679
Free energy at 298.15 K (Hartree): -349.006702
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1868.717409437
Atomization energy at 298.15 K (kcal/mol): -1881.0787092281
Atomization enthalpy at 298.15 K (kcal/mol): -1892.340613251
Atomization free energy at 298.15 K (kcal/mol): -1736.2088439431