Molecule SMILES: C1C2CC11OC=NC1C2
Rotational constants A, B, C (GHz): 3.3029, 1.85312, 1.50982
Dipole moment mu (Debye): 1.8053
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 901.2109
Zero-point vibrational energy (Hartree): 0.151911
Internal energy at 0 K (Hartree): -401.935388
Internal energy at 298.15 K (Hartree): -401.929272
Enthalpy at 298.15 K (Hartree): -401.928328
Free energy at 298.15 K (Hartree): -401.965524
Heat capacity at 298.15 K (cal/mol K): 26.305
Atomization energy at 0 K (kcal/mol): -1792.8478062831
Atomization energy at 298.15 K (kcal/mol): -1805.0083031941
Atomization enthalpy at 298.15 K (kcal/mol): -1815.084215207
Atomization free energy at 298.15 K (kcal/mol): -1668.8808932971