Molecule SMILES: CC1NC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.70439, 1.37954, 1.23236
Dipole moment mu (Debye): 2.2101
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.1505
Electronic spatial extent r2 (Bohr^2): 1011.7103
Zero-point vibrational energy (Hartree): 0.117028
Internal energy at 0 K (Hartree): -399.788979
Internal energy at 298.15 K (Hartree): -399.780802
Enthalpy at 298.15 K (Hartree): -399.779858
Free energy at 298.15 K (Hartree): -399.82215
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1468.489659201
Atomization energy at 298.15 K (kcal/mol): -1476.689946813
Atomization enthalpy at 298.15 K (kcal/mol): -1484.98749832
Atomization free energy at 298.15 K (kcal/mol): -1368.669292535