Molecule SMILES: CC1C2OC=NCC12O
Rotational constants A, B, C (GHz): 2.22106, 1.7351, 1.44544
Dipole moment mu (Debye): 1.1396
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1000.7585
Zero-point vibrational energy (Hartree): 0.147907
Internal energy at 0 K (Hartree): -439.075285
Internal energy at 298.15 K (Hartree): -439.066969
Enthalpy at 298.15 K (Hartree): -439.066025
Free energy at 298.15 K (Hartree): -439.107889
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1743.9585800931
Atomization energy at 298.15 K (kcal/mol): -1754.737929695
Atomization enthalpy at 298.15 K (kcal/mol): -1764.813841708
Atomization free energy at 298.15 K (kcal/mol): -1621.284335647