Molecule SMILES: NC(=O)CC1CC1C=O
Rotational constants A, B, C (GHz): 3.78152, 0.7564, 0.6857
Dipole moment mu (Debye): 3.7748
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1606.8474
Zero-point vibrational energy (Hartree): 0.145847
Internal energy at 0 K (Hartree): -439.118212
Internal energy at 298.15 K (Hartree): -439.108485
Enthalpy at 298.15 K (Hartree): -439.107541
Free energy at 298.15 K (Hartree): -439.154378
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1770.8956589361
Atomization energy at 298.15 K (kcal/mol): -1780.789593339
Atomization enthalpy at 298.15 K (kcal/mol): -1790.865505352
Atomization free energy at 298.15 K (kcal/mol): -1650.4566015481