Molecule SMILES: OC1CCC(=CC1)C#N
Rotational constants A, B, C (GHz): 4.56454, 0.93481, 0.80162
Dipole moment mu (Debye): 4.2604
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1373.4925
Zero-point vibrational energy (Hartree): 0.148992
Internal energy at 0 K (Hartree): -401.986996
Internal energy at 298.15 K (Hartree): -401.978571
Enthalpy at 298.15 K (Hartree): -401.977626
Free energy at 298.15 K (Hartree): -402.020036
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1825.232290755
Atomization energy at 298.15 K (kcal/mol): -1835.943869385
Atomization enthalpy at 298.15 K (kcal/mol): -1846.019153889
Atomization free energy at 298.15 K (kcal/mol): -1703.0876639051