Molecule SMILES: OC1CC=CC1CC#N
Rotational constants A, B, C (GHz): 3.29616, 1.0817, 0.89031
Dipole moment mu (Debye): 3.8799
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1289.0386
Zero-point vibrational energy (Hartree): 0.148337
Internal energy at 0 K (Hartree): -401.974074
Internal energy at 298.15 K (Hartree): -401.965575
Enthalpy at 298.15 K (Hartree): -401.96463
Free energy at 298.15 K (Hartree): -402.007697
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1817.123619457
Atomization energy at 298.15 K (kcal/mol): -1827.7887624211
Atomization enthalpy at 298.15 K (kcal/mol): -1837.864046925
Atomization free energy at 298.15 K (kcal/mol): -1695.3448303541