Molecule SMILES: CC1CC1(OC=N)C#C
Rotational constants A, B, C (GHz): 1.87938, 1.464, 0.96059
Dipole moment mu (Debye): 3.1057
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1278.2875
Zero-point vibrational energy (Hartree): 0.144364
Internal energy at 0 K (Hartree): -401.89618
Internal energy at 298.15 K (Hartree): -401.886402
Enthalpy at 298.15 K (Hartree): -401.885458
Free energy at 298.15 K (Hartree): -401.931174
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1768.2444334111
Atomization energy at 298.15 K (kcal/mol): -1778.106992364
Atomization enthalpy at 298.15 K (kcal/mol): -1788.1829043771
Atomization free energy at 298.15 K (kcal/mol): -1647.325959147