Molecule SMILES: OCC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.30177, 0.94009, 0.76077
Dipole moment mu (Debye): 5.4176
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1451.9108
Zero-point vibrational energy (Hartree): 0.148448
Internal energy at 0 K (Hartree): -401.978083
Internal energy at 298.15 K (Hartree): -401.969239
Enthalpy at 298.15 K (Hartree): -401.968295
Free energy at 298.15 K (Hartree): -402.012159
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1819.6393030381
Atomization energy at 298.15 K (kcal/mol): -1830.0879553971
Atomization enthalpy at 298.15 K (kcal/mol): -1840.16386741
Atomization free energy at 298.15 K (kcal/mol): -1698.1447755121