Molecule SMILES: OC1C2CC1(C2)OC=O
Rotational constants A, B, C (GHz): 3.01576, 1.24904, 1.03984
Dipole moment mu (Debye): 5.2345
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1157.6422
Zero-point vibrational energy (Hartree): 0.135064
Internal energy at 0 K (Hartree): -458.930862
Internal energy at 298.15 K (Hartree): -458.922606
Enthalpy at 298.15 K (Hartree): -458.921662
Free energy at 298.15 K (Hartree): -458.9643
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1665.6027862811
Atomization energy at 298.15 K (kcal/mol): -1675.531233679
Atomization enthalpy at 298.15 K (kcal/mol): -1685.0141496871
Atomization free energy at 298.15 K (kcal/mol): -1550.1894484741