Molecule SMILES: CC1C2OC(=N)C1C=C2
Rotational constants A, B, C (GHz): 2.21893, 2.0771, 1.55692
Dipole moment mu (Debye): 2.9838
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 944.1733
Zero-point vibrational energy (Hartree): 0.149966
Internal energy at 0 K (Hartree): -401.964503
Internal energy at 298.15 K (Hartree): -401.957316
Enthalpy at 298.15 K (Hartree): -401.956372
Free energy at 298.15 K (Hartree): -401.995764
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1811.117730818
Atomization energy at 298.15 K (kcal/mol): -1822.60616559
Atomization enthalpy at 298.15 K (kcal/mol): -1832.682077603
Atomization free energy at 298.15 K (kcal/mol): -1687.856765457