Molecule SMILES: CC1(CC1)OC=NC
Rotational constants A, B, C (GHz): 4.74202, 1.04847, 0.98532
Dipole moment mu (Debye): 2.9177
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1276.2794
Zero-point vibrational energy (Hartree): 0.162979
Internal energy at 0 K (Hartree): -365.047367
Internal energy at 298.15 K (Hartree): -365.038302
Enthalpy at 298.15 K (Hartree): -365.037357
Free energy at 298.15 K (Hartree): -365.081123
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1766.621067628
Atomization energy at 298.15 K (kcal/mol): -1777.818965733
Atomization enthalpy at 298.15 K (kcal/mol): -1788.487873751
Atomization free energy at 298.15 K (kcal/mol): -1640.681893855