Molecule SMILES: O=CC1CCOC=NC1
Rotational constants A, B, C (GHz): 3.32204, 1.10443, 0.87941
Dipole moment mu (Debye): 2.5943
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1277.5075
Zero-point vibrational energy (Hartree): 0.148087
Internal energy at 0 K (Hartree): -439.094777
Internal energy at 298.15 K (Hartree): -439.086207
Enthalpy at 298.15 K (Hartree): -439.085262
Free energy at 298.15 K (Hartree): -439.129308
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1756.1899855211
Atomization energy at 298.15 K (kcal/mol): -1766.8099478371
Atomization enthalpy at 298.15 K (kcal/mol): -1776.885232341
Atomization free energy at 298.15 K (kcal/mol): -1634.724950918