Molecule SMILES: OCC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 2.36729, 1.42102, 1.16618
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1121.1026
Zero-point vibrational energy (Hartree): 0.1483
Internal energy at 0 K (Hartree): -401.972748
Internal energy at 298.15 K (Hartree): -401.964187
Enthalpy at 298.15 K (Hartree): -401.963243
Free energy at 298.15 K (Hartree): -402.005994
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1816.2915425231
Atomization energy at 298.15 K (kcal/mol): -1826.9177799291
Atomization enthalpy at 298.15 K (kcal/mol): -1836.993691942
Atomization free energy at 298.15 K (kcal/mol): -1694.2761825271