Molecule SMILES: ON=C1C2CN2CC1O
Rotational constants A, B, C (GHz): 2.85966, 1.4709, 1.17373
Dipole moment mu (Debye): 1.5542
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1060.4081
Zero-point vibrational energy (Hartree): 0.136576
Internal energy at 0 K (Hartree): -455.075664
Internal energy at 298.15 K (Hartree): -455.067666
Enthalpy at 298.15 K (Hartree): -455.066722
Free energy at 298.15 K (Hartree): -455.108155
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1595.59223466
Atomization energy at 298.15 K (kcal/mol): -1605.681951871
Atomization enthalpy at 298.15 K (kcal/mol): -1615.164867879
Atomization free energy at 298.15 K (kcal/mol): -1479.2244556641