Molecule SMILES: CC(=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.92086, 1.63625, 1.19988
Dipole moment mu (Debye): 1.3069
Isotropic polarizability alpha (Bohr^3): 64.0
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 978.7413
Zero-point vibrational energy (Hartree): 0.116682
Internal energy at 0 K (Hartree): -399.810511
Internal energy at 298.15 K (Hartree): -399.802101
Enthalpy at 298.15 K (Hartree): -399.801156
Free energy at 298.15 K (Hartree): -399.844284
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1482.0011829891
Atomization energy at 298.15 K (kcal/mol): -1490.055261004
Atomization enthalpy at 298.15 K (kcal/mol): -1498.352185002
Atomization free energy at 298.15 K (kcal/mol): -1382.558576741