Molecule SMILES: CC12CCC(CC1O)C2
Rotational constants A, B, C (GHz): 2.1287, 1.81316, 1.47136
Dipole moment mu (Debye): 1.309
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1058.1263
Zero-point vibrational energy (Hartree): 0.208336
Internal energy at 0 K (Hartree): -388.320635
Internal energy at 298.15 K (Hartree): -388.312269
Enthalpy at 298.15 K (Hartree): -388.311325
Free energy at 298.15 K (Hartree): -388.352853
Heat capacity at 298.15 K (cal/mol K): 34.437
Atomization energy at 0 K (kcal/mol): -2182.512697522
Atomization energy at 298.15 K (kcal/mol): -2197.7046904121
Atomization enthalpy at 298.15 K (kcal/mol): -2210.74558245
Atomization free energy at 298.15 K (kcal/mol): -2026.7329607631