Molecule SMILES: CC1CC(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.89999, 1.25233, 1.03414
Dipole moment mu (Debye): 4.5201
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1164.1593
Zero-point vibrational energy (Hartree): 0.124573
Internal energy at 0 K (Hartree): -437.946858
Internal energy at 298.15 K (Hartree): -437.938577
Enthalpy at 298.15 K (Hartree): -437.937633
Free energy at 298.15 K (Hartree): -437.98025
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1663.7121016641
Atomization energy at 298.15 K (kcal/mol): -1672.736308593
Atomization enthalpy at 298.15 K (kcal/mol): -1681.6262285961
Atomization free energy at 298.15 K (kcal/mol): -1554.903296082