Molecule SMILES: C1C2(N1)CN(C2)C=O
Rotational constants A, B, C (GHz): 6.70261, 1.16718, 1.088
Dipole moment mu (Debye): 3.3553
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1072.7722
Zero-point vibrational energy (Hartree): 0.131036
Internal energy at 0 K (Hartree): -379.895621
Internal energy at 298.15 K (Hartree): -379.888038
Enthalpy at 298.15 K (Hartree): -379.887093
Free energy at 298.15 K (Hartree): -379.92878
Heat capacity at 298.15 K (cal/mol K): 27.035
Atomization energy at 0 K (kcal/mol): -1523.137535484
Atomization energy at 298.15 K (kcal/mol): -1532.5991161861
Atomization enthalpy at 298.15 K (kcal/mol): -1541.489036189
Atomization free energy at 298.15 K (kcal/mol): -1416.572074577