Molecule SMILES: CC1(COC=N1)C(N)=O
Rotational constants A, B, C (GHz): 2.64958, 1.39538, 1.3272
Dipole moment mu (Debye): 2.1165
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1045.3399
Zero-point vibrational energy (Hartree): 0.136579
Internal energy at 0 K (Hartree): -455.200078
Internal energy at 298.15 K (Hartree): -455.191437
Enthalpy at 298.15 K (Hartree): -455.190493
Free energy at 298.15 K (Hartree): -455.233765
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1673.6631393861
Atomization energy at 298.15 K (kcal/mol): -1683.34936831
Atomization enthalpy at 298.15 K (kcal/mol): -1692.832284318
Atomization free energy at 298.15 K (kcal/mol): -1558.045861154