Molecule SMILES: CC1C2OC=NC12CO
Rotational constants A, B, C (GHz): 2.6658, 1.47943, 1.21698
Dipole moment mu (Debye): 1.8535
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1081.716
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -439.077941
Internal energy at 298.15 K (Hartree): -439.069471
Enthalpy at 298.15 K (Hartree): -439.068526
Free energy at 298.15 K (Hartree): -439.111158
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1745.6252439971
Atomization energy at 298.15 K (kcal/mol): -1756.307957213
Atomization enthalpy at 298.15 K (kcal/mol): -1766.383241717
Atomization free energy at 298.15 K (kcal/mol): -1623.335662568