Molecule SMILES: OC1(CC#N)CC=CC1
Rotational constants A, B, C (GHz): 3.14434, 1.17816, 1.08251
Dipole moment mu (Debye): 3.233
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1166.9397
Zero-point vibrational energy (Hartree): 0.147649
Internal energy at 0 K (Hartree): -401.977836
Internal energy at 298.15 K (Hartree): -401.969324
Enthalpy at 298.15 K (Hartree): -401.968379
Free energy at 298.15 K (Hartree): -402.011146
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1819.484308315
Atomization energy at 298.15 K (kcal/mol): -1830.141293662
Atomization enthalpy at 298.15 K (kcal/mol): -1840.216578166
Atomization free energy at 298.15 K (kcal/mol): -1697.509108895