Molecule SMILES: CCC1(CC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.7723, 1.16729, 0.97497
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1244.9743
Zero-point vibrational energy (Hartree): 0.145429
Internal energy at 0 K (Hartree): -439.12228
Internal energy at 298.15 K (Hartree): -439.112946
Enthalpy at 298.15 K (Hartree): -439.112002
Free energy at 298.15 K (Hartree): -439.156812
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1773.4483655481
Atomization energy at 298.15 K (kcal/mol): -1783.5889109881
Atomization enthalpy at 298.15 K (kcal/mol): -1793.6648230011
Atomization free energy at 298.15 K (kcal/mol): -1651.9839584541