Molecule SMILES: OC1(CC2NC2C1)C=O
Rotational constants A, B, C (GHz): 3.52706, 1.17525, 1.15538
Dipole moment mu (Debye): 3.4951
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1121.0634
Zero-point vibrational energy (Hartree): 0.147805
Internal energy at 0 K (Hartree): -439.076096
Internal energy at 298.15 K (Hartree): -439.068032
Enthalpy at 298.15 K (Hartree): -439.067088
Free energy at 298.15 K (Hartree): -439.109198
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1744.4674898921
Atomization energy at 298.15 K (kcal/mol): -1755.404971762
Atomization enthalpy at 298.15 K (kcal/mol): -1765.480883775
Atomization free energy at 298.15 K (kcal/mol): -1622.105744928