Molecule SMILES: OC1C2NC2C1CC=O
Rotational constants A, B, C (GHz): 3.37984, 1.07482, 0.93436
Dipole moment mu (Debye): 4.8442
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1255.0819
Zero-point vibrational energy (Hartree): 0.147278
Internal energy at 0 K (Hartree): -439.041984
Internal energy at 298.15 K (Hartree): -439.033535
Enthalpy at 298.15 K (Hartree): -439.032591
Free energy at 298.15 K (Hartree): -439.075839
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1723.0619028841
Atomization energy at 298.15 K (kcal/mol): -1733.757793789
Atomization enthalpy at 298.15 K (kcal/mol): -1743.833705802
Atomization free energy at 298.15 K (kcal/mol): -1601.172672197