Molecule SMILES: CN1C(CO)C=CC1=O
Rotational constants A, B, C (GHz): 2.47478, 1.46709, 1.15885
Dipole moment mu (Debye): 3.3341
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1111.8321
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -439.126002
Internal energy at 298.15 K (Hartree): -439.117122
Enthalpy at 298.15 K (Hartree): -439.116178
Free energy at 298.15 K (Hartree): -439.159731
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1775.7839540461
Atomization energy at 298.15 K (kcal/mol): -1786.209388572
Atomization enthalpy at 298.15 K (kcal/mol): -1796.285300585
Atomization free energy at 298.15 K (kcal/mol): -1653.815657225