Molecule SMILES: C1CNC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.20116, 1.28267, 0.96583
Dipole moment mu (Debye): 2.7806
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1160.6456
Zero-point vibrational energy (Hartree): 0.126099
Internal energy at 0 K (Hartree): -437.943348
Internal energy at 298.15 K (Hartree): -437.935481
Enthalpy at 298.15 K (Hartree): -437.934537
Free energy at 298.15 K (Hartree): -437.976384
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1661.5095450741
Atomization energy at 298.15 K (kcal/mol): -1670.793540729
Atomization enthalpy at 298.15 K (kcal/mol): -1679.683460732
Atomization free energy at 298.15 K (kcal/mol): -1552.477346288