Molecule SMILES: CC1(CC1)COC=NC
Rotational constants A, B, C (GHz): 4.79509, 0.64654, 0.62355
Dipole moment mu (Debye): 2.7156
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1903.1237
Zero-point vibrational energy (Hartree): 0.191598
Internal energy at 0 K (Hartree): -404.334688
Internal energy at 298.15 K (Hartree): -404.324102
Enthalpy at 298.15 K (Hartree): -404.323157
Free energy at 298.15 K (Hartree): -404.371986
Heat capacity at 298.15 K (cal/mol K): 37.586
Atomization energy at 0 K (kcal/mol): -2042.7269101551
Atomization energy at 298.15 K (kcal/mol): -2055.636652812
Atomization enthalpy at 298.15 K (kcal/mol): -2068.083921336
Atomization free energy at 298.15 K (kcal/mol): -1896.512293083