Molecule SMILES: C1C2CC11N=COC1C2
Rotational constants A, B, C (GHz): 3.31742, 1.8522, 1.50794
Dipole moment mu (Debye): 1.7632
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 901.0068
Zero-point vibrational energy (Hartree): 0.151926
Internal energy at 0 K (Hartree): -401.935322
Internal energy at 298.15 K (Hartree): -401.929189
Enthalpy at 298.15 K (Hartree): -401.928245
Free energy at 298.15 K (Hartree): -401.965481
Heat capacity at 298.15 K (cal/mol K): 26.3
Atomization energy at 0 K (kcal/mol): -1792.806390689
Atomization energy at 298.15 K (kcal/mol): -1804.9562199471
Atomization enthalpy at 298.15 K (kcal/mol): -1815.03213196
Atomization free energy at 298.15 K (kcal/mol): -1668.85391041