Molecule SMILES: ON=C1C2C3NC1C23O
Rotational constants A, B, C (GHz): 3.19686, 1.30547, 1.17107
Dipole moment mu (Debye): 3.0891
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1062.1568
Zero-point vibrational energy (Hartree): 0.112347
Internal energy at 0 K (Hartree): -453.803915
Internal energy at 298.15 K (Hartree): -453.796379
Enthalpy at 298.15 K (Hartree): -453.795435
Free energy at 298.15 K (Hartree): -453.835791
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1425.409911333
Atomization energy at 298.15 K (kcal/mol): -1434.012432214
Atomization enthalpy at 298.15 K (kcal/mol): -1442.309356212
Atomization free energy at 298.15 K (kcal/mol): -1322.027176074