Molecule SMILES: CC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.66221, 1.65911, 1.30664
Dipole moment mu (Debye): 4.2863
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 969.6367
Zero-point vibrational energy (Hartree): 0.117621
Internal energy at 0 K (Hartree): -362.676022
Internal energy at 298.15 K (Hartree): -362.667874
Enthalpy at 298.15 K (Hartree): -362.66693
Free energy at 298.15 K (Hartree): -362.708877
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1534.283977851
Atomization energy at 298.15 K (kcal/mol): -1542.503090733
Atomization enthalpy at 298.15 K (kcal/mol): -1550.80064224
Atomization free energy at 298.15 K (kcal/mol): -1434.521342013