Molecule SMILES: OC(C=O)C1C2CCC12
Rotational constants A, B, C (GHz): 3.48917, 1.04975, 0.95407
Dipole moment mu (Debye): 2.6849
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1277.6184
Zero-point vibrational energy (Hartree): 0.158692
Internal energy at 0 K (Hartree): -422.99804
Internal energy at 298.15 K (Hartree): -422.989521
Enthalpy at 298.15 K (Hartree): -422.988577
Free energy at 298.15 K (Hartree): -423.031878
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1844.0908187321
Atomization energy at 298.15 K (kcal/mol): -1855.6319642601
Atomization enthalpy at 298.15 K (kcal/mol): -1866.300872278
Atomization free energy at 298.15 K (kcal/mol): -1715.813546425