Molecule SMILES: OC(C=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.73632, 1.0239, 0.94406
Dipole moment mu (Debye): 2.4426
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1286.123
Zero-point vibrational energy (Hartree): 0.159196
Internal energy at 0 K (Hartree): -422.97578
Internal energy at 298.15 K (Hartree): -422.96765
Enthalpy at 298.15 K (Hartree): -422.966706
Free energy at 298.15 K (Hartree): -423.009143
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1830.122468392
Atomization energy at 298.15 K (kcal/mol): -1841.907714921
Atomization enthalpy at 298.15 K (kcal/mol): -1852.576622939
Atomization free energy at 298.15 K (kcal/mol): -1701.54712931