Molecule SMILES: CC12CC1OC(=N)C=C2
Rotational constants A, B, C (GHz): 3.61427, 1.34499, 1.12807
Dipole moment mu (Debye): 4.2651
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1113.2843
Zero-point vibrational energy (Hartree): 0.148563
Internal energy at 0 K (Hartree): -401.955778
Internal energy at 298.15 K (Hartree): -401.947884
Enthalpy at 298.15 K (Hartree): -401.94694
Free energy at 298.15 K (Hartree): -401.988049
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1805.6427147931
Atomization energy at 298.15 K (kcal/mol): -1816.687500702
Atomization enthalpy at 298.15 K (kcal/mol): -1826.763412715
Atomization free energy at 298.15 K (kcal/mol): -1683.015533522