Molecule SMILES: CC1C2OC=NC1C2C
Rotational constants A, B, C (GHz): 2.44513, 1.69055, 1.45228
Dipole moment mu (Debye): 2.0257
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1029.5316
Zero-point vibrational energy (Hartree): 0.17248
Internal energy at 0 K (Hartree): -403.149362
Internal energy at 298.15 K (Hartree): -403.14127
Enthalpy at 298.15 K (Hartree): -403.140325
Free energy at 298.15 K (Hartree): -403.181503
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1926.775797135
Atomization energy at 298.15 K (kcal/mol): -1939.47344175
Atomization enthalpy at 298.15 K (kcal/mol): -1950.734718264
Atomization free energy at 298.15 K (kcal/mol): -1790.696077922