Molecule SMILES: CCC1(O)CC2CC1C2
Rotational constants A, B, C (GHz): 3.01474, 1.31308, 1.21192
Dipole moment mu (Debye): 1.3048
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1173.6917
Zero-point vibrational energy (Hartree): 0.207033
Internal energy at 0 K (Hartree): -388.286818
Internal energy at 298.15 K (Hartree): -388.278185
Enthalpy at 298.15 K (Hartree): -388.277241
Free energy at 298.15 K (Hartree): -388.319507
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -2161.292225669
Atomization energy at 298.15 K (kcal/mol): -2176.316673656
Atomization enthalpy at 298.15 K (kcal/mol): -2189.357565694
Atomization free energy at 298.15 K (kcal/mol): -2005.808045649