Molecule SMILES: OC(C=O)C1CCC1
Rotational constants A, B, C (GHz): 4.34004, 1.28662, 1.19004
Dipole moment mu (Debye): 2.1533
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1058.8457
Zero-point vibrational energy (Hartree): 0.153057
Internal energy at 0 K (Hartree): -384.938512
Internal energy at 298.15 K (Hartree): -384.930385
Enthalpy at 298.15 K (Hartree): -384.929441
Free energy at 298.15 K (Hartree): -384.971494
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1710.584513928
Atomization energy at 298.15 K (kcal/mol): -1721.482462731
Atomization enthalpy at 298.15 K (kcal/mol): -1731.559002253
Atomization free energy at 298.15 K (kcal/mol): -1590.8972123221