Molecule SMILES: CC1C2OC=NC1C2O
Rotational constants A, B, C (GHz): 2.44874, 1.73867, 1.48148
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 973.1034
Zero-point vibrational energy (Hartree): 0.149002
Internal energy at 0 K (Hartree): -439.072757
Internal energy at 298.15 K (Hartree): -439.065008
Enthalpy at 298.15 K (Hartree): -439.064064
Free energy at 298.15 K (Hartree): -439.10452
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1742.3722373411
Atomization energy at 298.15 K (kcal/mol): -1753.507384546
Atomization enthalpy at 298.15 K (kcal/mol): -1763.583296559
Atomization free energy at 298.15 K (kcal/mol): -1619.170257826