Molecule SMILES: CC1C2OC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.67703, 1.92921, 1.39627
Dipole moment mu (Debye): 3.3093
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 942.5011
Zero-point vibrational energy (Hartree): 0.136498
Internal energy at 0 K (Hartree): -421.814211
Internal energy at 298.15 K (Hartree): -421.807058
Enthalpy at 298.15 K (Hartree): -421.806114
Free energy at 298.15 K (Hartree): -421.845665
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1729.0790866851
Atomization energy at 298.15 K (kcal/mol): -1739.700304019
Atomization enthalpy at 298.15 K (kcal/mol): -1749.183220027
Atomization free energy at 298.15 K (kcal/mol): -1612.676794694