Molecule SMILES: C1CC2OC=NC2C=C1
Rotational constants A, B, C (GHz): 3.39676, 1.55399, 1.12468
Dipole moment mu (Debye): 2.0893
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1057.4914
Zero-point vibrational energy (Hartree): 0.151362
Internal energy at 0 K (Hartree): -401.965317
Internal energy at 298.15 K (Hartree): -401.958485
Enthalpy at 298.15 K (Hartree): -401.957541
Free energy at 298.15 K (Hartree): -401.99645
Heat capacity at 298.15 K (cal/mol K): 27.64
Atomization energy at 0 K (kcal/mol): -1811.6285231441
Atomization energy at 298.15 K (kcal/mol): -1823.339723611
Atomization enthalpy at 298.15 K (kcal/mol): -1833.415635624
Atomization free energy at 298.15 K (kcal/mol): -1688.287236631