Molecule SMILES: OC1CCNC=CC1=O
Rotational constants A, B, C (GHz): 2.33478, 1.73331, 1.23567
Dipole moment mu (Debye): 1.7871
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1040.416
Zero-point vibrational energy (Hartree): 0.149519
Internal energy at 0 K (Hartree): -439.089581
Internal energy at 298.15 K (Hartree): -439.08136
Enthalpy at 298.15 K (Hartree): -439.080416
Free energy at 298.15 K (Hartree): -439.122466
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1752.9294487571
Atomization energy at 298.15 K (kcal/mol): -1763.768411714
Atomization enthalpy at 298.15 K (kcal/mol): -1773.844323727
Atomization free energy at 298.15 K (kcal/mol): -1630.43153434