Molecule SMILES: OC12CC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.76933, 1.80771, 1.62568
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 785.8828
Zero-point vibrational energy (Hartree): 0.107071
Internal energy at 0 K (Hartree): -382.502218
Internal energy at 298.15 K (Hartree): -382.495868
Enthalpy at 298.15 K (Hartree): -382.494924
Free energy at 298.15 K (Hartree): -382.532419
Heat capacity at 298.15 K (cal/mol K): 25.233
Atomization energy at 0 K (kcal/mol): -1437.4913421101
Atomization energy at 298.15 K (kcal/mol): -1445.95016343
Atomization enthalpy at 298.15 K (kcal/mol): -1453.654718932
Atomization free energy at 298.15 K (kcal/mol): -1342.8008615191