Molecule SMILES: CCC1CN(C=O)C=C1
Rotational constants A, B, C (GHz): 4.72618, 0.84252, 0.77664
Dipole moment mu (Debye): 3.9692
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1512.264
Zero-point vibrational energy (Hartree): 0.171638
Internal energy at 0 K (Hartree): -403.190494
Internal energy at 298.15 K (Hartree): -403.181401
Enthalpy at 298.15 K (Hartree): -403.180457
Free energy at 298.15 K (Hartree): -403.225279
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1952.586497323
Atomization energy at 298.15 K (kcal/mol): -1964.6560054291
Atomization enthalpy at 298.15 K (kcal/mol): -1975.917909452
Atomization free energy at 298.15 K (kcal/mol): -1818.165911906