Molecule SMILES: CC1(O)C2CCCC12O
Rotational constants A, B, C (GHz): 2.29146, 1.60236, 1.28571
Dipole moment mu (Debye): 2.3737
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1098.5126
Zero-point vibrational energy (Hartree): 0.182114
Internal energy at 0 K (Hartree): -424.224953
Internal energy at 298.15 K (Hartree): -424.215851
Enthalpy at 298.15 K (Hartree): -424.214907
Free energy at 298.15 K (Hartree): -424.257919
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -1986.1381485351
Atomization energy at 298.15 K (kcal/mol): -1999.0905618041
Atomization enthalpy at 298.15 K (kcal/mol): -2010.945461832
Atomization free energy at 298.15 K (kcal/mol): -1843.9427266081