Molecule SMILES: OCC1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.07142, 1.54956, 0.9806
Dipole moment mu (Debye): 3.0622
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1194.8695
Zero-point vibrational energy (Hartree): 0.148373
Internal energy at 0 K (Hartree): -401.967798
Internal energy at 298.15 K (Hartree): -401.959108
Enthalpy at 298.15 K (Hartree): -401.958163
Free energy at 298.15 K (Hartree): -402.001521
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1813.1853729731
Atomization energy at 298.15 K (kcal/mol): -1823.7306617181
Atomization enthalpy at 298.15 K (kcal/mol): -1833.805946222
Atomization free energy at 298.15 K (kcal/mol): -1691.4693347701