Molecule SMILES: N=C1OC=CN1CC=O
Rotational constants A, B, C (GHz): 3.42431, 1.109, 0.89133
Dipole moment mu (Debye): 3.1077
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1236.2042
Zero-point vibrational energy (Hartree): 0.111796
Internal energy at 0 K (Hartree): -453.965725
Internal energy at 298.15 K (Hartree): -453.957452
Enthalpy at 298.15 K (Hartree): -453.956508
Free energy at 298.15 K (Hartree): -454.000247
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1526.947142623
Atomization energy at 298.15 K (kcal/mol): -1535.087189371
Atomization enthalpy at 298.15 K (kcal/mol): -1543.384113369
Atomization free energy at 298.15 K (kcal/mol): -1425.224796178