Molecule SMILES: CC1(CO1)C12CN1CC2
Rotational constants A, B, C (GHz): 2.9915, 1.4445, 1.18005
Dipole moment mu (Debye): 2.4372
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1113.9367
Zero-point vibrational energy (Hartree): 0.170555
Internal energy at 0 K (Hartree): -403.084947
Internal energy at 298.15 K (Hartree): -403.076558
Enthalpy at 298.15 K (Hartree): -403.075613
Free energy at 298.15 K (Hartree): -403.117814
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1886.3548049001
Atomization energy at 298.15 K (kcal/mol): -1898.866079342
Atomization enthalpy at 298.15 K (kcal/mol): -1910.127355856
Atomization free energy at 298.15 K (kcal/mol): -1750.730657221