Molecule SMILES: O=CC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.86181, 1.50712, 1.4817
Dipole moment mu (Debye): 2.8813
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 973.1772
Zero-point vibrational energy (Hartree): 0.136383
Internal energy at 0 K (Hartree): -421.782671
Internal energy at 298.15 K (Hartree): -421.775465
Enthalpy at 298.15 K (Hartree): -421.774521
Free energy at 298.15 K (Hartree): -421.814765
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1709.2874528251
Atomization energy at 298.15 K (kcal/mol): -1719.8754121821
Atomization enthalpy at 298.15 K (kcal/mol): -1729.35832819
Atomization free energy at 298.15 K (kcal/mol): -1593.2867665941