Molecule SMILES: CCC12NC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.63902, 1.53018, 1.23573
Dipole moment mu (Debye): 1.4176
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1077.4676
Zero-point vibrational energy (Hartree): 0.147676
Internal energy at 0 K (Hartree): -401.92426
Internal energy at 298.15 K (Hartree): -401.916068
Enthalpy at 298.15 K (Hartree): -401.915124
Free energy at 298.15 K (Hartree): -401.957213
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1785.864886131
Atomization energy at 298.15 K (kcal/mol): -1796.7226743581
Atomization enthalpy at 298.15 K (kcal/mol): -1806.798586371
Atomization free energy at 298.15 K (kcal/mol): -1663.6656659981