Molecule SMILES: COC=NC(C)C(C)C
Rotational constants A, B, C (GHz): 3.52142, 0.71715, 0.67843
Dipole moment mu (Debye): 2.6292
Isotropic polarizability alpha (Bohr^3): 90.78
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1820.236
Zero-point vibrational energy (Hartree): 0.213992
Internal energy at 0 K (Hartree): -405.550279
Internal energy at 298.15 K (Hartree): -405.538588
Enthalpy at 298.15 K (Hartree): -405.537644
Free energy at 298.15 K (Hartree): -405.588007
Heat capacity at 298.15 K (cal/mol K): 41.25
Atomization energy at 0 K (kcal/mol): -2177.66958306
Atomization energy at 298.15 K (kcal/mol): -2191.6630337601
Atomization enthalpy at 298.15 K (kcal/mol): -2205.296921803
Atomization free energy at 298.15 K (kcal/mol): -2018.353833086