Molecule SMILES: CN=COC1CC(C)C1
Rotational constants A, B, C (GHz): 6.50188, 0.597, 0.58224
Dipole moment mu (Debye): 2.9271
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 2008.8753
Zero-point vibrational energy (Hartree): 0.192356
Internal energy at 0 K (Hartree): -404.340673
Internal energy at 298.15 K (Hartree): -404.330526
Enthalpy at 298.15 K (Hartree): -404.329582
Free energy at 298.15 K (Hartree): -404.37714
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -2046.48255152
Atomization energy at 298.15 K (kcal/mol): -2059.667770628
Atomization enthalpy at 298.15 K (kcal/mol): -2072.115666661
Atomization free energy at 298.15 K (kcal/mol): -1899.746474469