Molecule SMILES: CC1(O)CC=CC1C#N
Rotational constants A, B, C (GHz): 2.28649, 1.58785, 1.1875
Dipole moment mu (Debye): 4.5377
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1088.469
Zero-point vibrational energy (Hartree): 0.146914
Internal energy at 0 K (Hartree): -401.976351
Internal energy at 298.15 K (Hartree): -401.967569
Enthalpy at 298.15 K (Hartree): -401.966625
Free energy at 298.15 K (Hartree): -402.009613
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1818.5524574501
Atomization energy at 298.15 K (kcal/mol): -1829.0400153671
Atomization enthalpy at 298.15 K (kcal/mol): -1839.11592738
Atomization free energy at 298.15 K (kcal/mol): -1696.547137598