Molecule SMILES: CC1(O)CC2CCC1C2
Rotational constants A, B, C (GHz): 2.5997, 1.57794, 1.43766
Dipole moment mu (Debye): 1.2504
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1063.2737
Zero-point vibrational energy (Hartree): 0.208453
Internal energy at 0 K (Hartree): -388.320245
Internal energy at 298.15 K (Hartree): -388.312121
Enthalpy at 298.15 K (Hartree): -388.311177
Free energy at 298.15 K (Hartree): -388.352139
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -2182.267969012
Atomization energy at 298.15 K (kcal/mol): -2197.61181908
Atomization enthalpy at 298.15 K (kcal/mol): -2210.652711118
Atomization free energy at 298.15 K (kcal/mol): -2026.284919337