Molecule SMILES: CC1C(O)C2(O)CC12C
Rotational constants A, B, C (GHz): 2.01765, 1.73483, 1.14346
Dipole moment mu (Debye): 0.9402
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1157.1321
Zero-point vibrational energy (Hartree): 0.179991
Internal energy at 0 K (Hartree): -424.20067
Internal energy at 298.15 K (Hartree): -424.190674
Enthalpy at 298.15 K (Hartree): -424.18973
Free energy at 298.15 K (Hartree): -424.234695
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -1970.9003474881
Atomization energy at 298.15 K (kcal/mol): -1983.291767711
Atomization enthalpy at 298.15 K (kcal/mol): -1995.146667739
Atomization free energy at 298.15 K (kcal/mol): -1829.369457592