Molecule SMILES: CCC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 2.31591, 1.48438, 1.19948
Dipole moment mu (Debye): 4.3425
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1125.0179
Zero-point vibrational energy (Hartree): 0.146854
Internal energy at 0 K (Hartree): -401.967281
Internal energy at 298.15 K (Hartree): -401.958398
Enthalpy at 298.15 K (Hartree): -401.957454
Free energy at 298.15 K (Hartree): -402.00106
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1812.8609508201
Atomization energy at 298.15 K (kcal/mol): -1823.285130328
Atomization enthalpy at 298.15 K (kcal/mol): -1833.361042341
Atomization free energy at 298.15 K (kcal/mol): -1691.180053121