Molecule SMILES: ON=C1CNC(=O)C1O
Rotational constants A, B, C (GHz): 3.19174, 1.25536, 0.93137
Dipole moment mu (Debye): 3.488
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1172.0388
Zero-point vibrational energy (Hartree): 0.112444
Internal energy at 0 K (Hartree): -491.072206
Internal energy at 298.15 K (Hartree): -491.063799
Enthalpy at 298.15 K (Hartree): -491.062855
Free energy at 298.15 K (Hartree): -491.105726
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1457.089075689
Atomization energy at 298.15 K (kcal/mol): -1465.144408722
Atomization enthalpy at 298.15 K (kcal/mol): -1473.44133272
Atomization free energy at 298.15 K (kcal/mol): -1354.481941554