Molecule SMILES: OC(C=O)C1=NCCO1
Rotational constants A, B, C (GHz): 3.77045, 1.08691, 0.90647
Dipole moment mu (Debye): 3.0887
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1253.057
Zero-point vibrational energy (Hartree): 0.123797
Internal energy at 0 K (Hartree): -475.037979
Internal energy at 298.15 K (Hartree): -475.029428
Enthalpy at 298.15 K (Hartree): -475.028484
Free energy at 298.15 K (Hartree): -475.072549
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1584.2154964901
Atomization energy at 298.15 K (kcal/mol): -1593.06964848
Atomization enthalpy at 298.15 K (kcal/mol): -1601.959568483
Atomization free energy at 298.15 K (kcal/mol): -1475.889872838