Molecule SMILES: CC1(O)C2COCC12C
Rotational constants A, B, C (GHz): 2.27757, 1.65378, 1.30133
Dipole moment mu (Debye): 1.2943
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1087.6207
Zero-point vibrational energy (Hartree): 0.181657
Internal energy at 0 K (Hartree): -424.220909
Internal energy at 298.15 K (Hartree): -424.211729
Enthalpy at 298.15 K (Hartree): -424.210785
Free energy at 298.15 K (Hartree): -424.253861
Heat capacity at 298.15 K (cal/mol K): 35.666
Atomization energy at 0 K (kcal/mol): -1983.6005021391
Atomization energy at 298.15 K (kcal/mol): -1996.503969706
Atomization enthalpy at 298.15 K (kcal/mol): -2008.358869734
Atomization free energy at 298.15 K (kcal/mol): -1841.396295086