Molecule SMILES: CC1=CCCOC1C#N
Rotational constants A, B, C (GHz): 2.48749, 1.48753, 1.02253
Dipole moment mu (Debye): 4.7578
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1174.1232
Zero-point vibrational energy (Hartree): 0.148038
Internal energy at 0 K (Hartree): -401.969107
Internal energy at 298.15 K (Hartree): -401.960596
Enthalpy at 298.15 K (Hartree): -401.959652
Free energy at 298.15 K (Hartree): -402.002375
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1814.0067822541
Atomization energy at 298.15 K (kcal/mol): -1824.6643951101
Atomization enthalpy at 298.15 K (kcal/mol): -1834.740307123
Atomization free energy at 298.15 K (kcal/mol): -1692.005227456