Molecule SMILES: NC1=CC(=O)CC1C=O
Rotational constants A, B, C (GHz): 3.2356, 1.21469, 0.93598
Dipole moment mu (Debye): 3.5471
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1191.9365
Zero-point vibrational energy (Hartree): 0.124269
Internal energy at 0 K (Hartree): -437.943306
Internal energy at 298.15 K (Hartree): -437.934987
Enthalpy at 298.15 K (Hartree): -437.934043
Free energy at 298.15 K (Hartree): -437.976944
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1661.4831896961
Atomization energy at 298.15 K (kcal/mol): -1670.483551283
Atomization enthalpy at 298.15 K (kcal/mol): -1679.373471286
Atomization free energy at 298.15 K (kcal/mol): -1552.828751328