Molecule SMILES: ON=C1C2COC1CN2
Rotational constants A, B, C (GHz): 2.85943, 1.42172, 1.37301
Dipole moment mu (Debye): 1.6243
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1014.912
Zero-point vibrational energy (Hartree): 0.138399
Internal energy at 0 K (Hartree): -455.079803
Internal energy at 298.15 K (Hartree): -455.072405
Enthalpy at 298.15 K (Hartree): -455.071461
Free energy at 298.15 K (Hartree): -455.111646
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1598.1894944111
Atomization energy at 298.15 K (kcal/mol): -1608.655717022
Atomization enthalpy at 298.15 K (kcal/mol): -1618.13863303
Atomization free energy at 298.15 K (kcal/mol): -1481.415089583