Molecule SMILES: N=C1CC(=O)CO1
Rotational constants A, B, C (GHz): 6.47269, 2.16529, 1.65601
Dipole moment mu (Debye): 1.3644
Isotropic polarizability alpha (Bohr^3): 51.9
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 691.9104
Zero-point vibrational energy (Hartree): 0.090172
Internal energy at 0 K (Hartree): -360.54737
Internal energy at 298.15 K (Hartree): -360.541252
Enthalpy at 298.15 K (Hartree): -360.540308
Free energy at 298.15 K (Hartree): -360.578038
Heat capacity at 298.15 K (cal/mol K): 21.79
Atomization energy at 0 K (kcal/mol): -1221.068508082
Atomization energy at 298.15 K (kcal/mol): -1227.894550984
Atomization enthalpy at 298.15 K (kcal/mol): -1234.413741985
Atomization free energy at 298.15 K (kcal/mol): -1142.175566566