Molecule SMILES: CC(C#N)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.88976, 1.3697, 1.1155
Dipole moment mu (Debye): 4.7128
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1126.1887
Zero-point vibrational energy (Hartree): 0.146965
Internal energy at 0 K (Hartree): -401.898162
Internal energy at 298.15 K (Hartree): -401.889772
Enthalpy at 298.15 K (Hartree): -401.888828
Free energy at 298.15 K (Hartree): -401.931532
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1769.4881562491
Atomization energy at 298.15 K (kcal/mol): -1780.2216976941
Atomization enthalpy at 298.15 K (kcal/mol): -1790.297609707
Atomization free energy at 298.15 K (kcal/mol): -1647.550607369