Molecule SMILES: ON=C1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.961, 1.52807, 1.09248
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1058.5405
Zero-point vibrational energy (Hartree): 0.113673
Internal energy at 0 K (Hartree): -453.921169
Internal energy at 298.15 K (Hartree): -453.913682
Enthalpy at 298.15 K (Hartree): -453.912738
Free energy at 298.15 K (Hartree): -453.953157
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1498.9878516191
Atomization energy at 298.15 K (kcal/mol): -1507.621120441
Atomization enthalpy at 298.15 K (kcal/mol): -1515.918044439
Atomization free energy at 298.15 K (kcal/mol): -1395.675397368