Molecule SMILES: ON=C1C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.93778, 1.50654, 1.08455
Dipole moment mu (Debye): 3.728
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1066.0682
Zero-point vibrational energy (Hartree): 0.112956
Internal energy at 0 K (Hartree): -453.894559
Internal energy at 298.15 K (Hartree): -453.887016
Enthalpy at 298.15 K (Hartree): -453.886072
Free energy at 298.15 K (Hartree): -453.926814
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1482.289837129
Atomization energy at 298.15 K (kcal/mol): -1490.887965447
Atomization enthalpy at 298.15 K (kcal/mol): -1499.184889445
Atomization free energy at 298.15 K (kcal/mol): -1379.144927781