Molecule SMILES: C1N=C2OC3C1C23
Rotational constants A, B, C (GHz): 5.26123, 3.89255, 2.82625
Dipole moment mu (Debye): 3.673
Isotropic polarizability alpha (Bohr^3): 54.18
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 500.3382
Zero-point vibrational energy (Hartree): 0.089765
Internal energy at 0 K (Hartree): -323.229212
Internal energy at 298.15 K (Hartree): -323.224271
Enthalpy at 298.15 K (Hartree): -323.223327
Free energy at 298.15 K (Hartree): -323.257484
Heat capacity at 298.15 K (cal/mol K): 19.835
Atomization energy at 0 K (kcal/mol): -1158.097352423
Atomization energy at 298.15 K (kcal/mol): -1165.662600927
Atomization enthalpy at 298.15 K (kcal/mol): -1172.181791928
Atomization free energy at 298.15 K (kcal/mol): -1077.956923015