Molecule SMILES: O=CC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 4.80618, 0.84639, 0.74346
Dipole moment mu (Debye): 2.7662
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1431.5304
Zero-point vibrational energy (Hartree): 0.124371
Internal energy at 0 K (Hartree): -400.789768
Internal energy at 298.15 K (Hartree): -400.781445
Enthalpy at 298.15 K (Hartree): -400.780501
Free energy at 298.15 K (Hartree): -400.823769
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1701.812565617
Atomization energy at 298.15 K (kcal/mol): -1710.8110446771
Atomization enthalpy at 298.15 K (kcal/mol): -1719.70096468
Atomization free energy at 298.15 K (kcal/mol): -1593.6419366881