Molecule SMILES: CCCC1(OC1C)C#N
Rotational constants A, B, C (GHz): 1.93361, 1.20883, 0.84424
Dipole moment mu (Debye): 4.1169
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1449.081
Zero-point vibrational energy (Hartree): 0.168395
Internal energy at 0 K (Hartree): -403.154344
Internal energy at 298.15 K (Hartree): -403.144088
Enthalpy at 298.15 K (Hartree): -403.143144
Free energy at 298.15 K (Hartree): -403.190081
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -1929.902046973
Atomization energy at 298.15 K (kcal/mol): -1941.241762112
Atomization enthalpy at 298.15 K (kcal/mol): -1952.503666135
Atomization free energy at 298.15 K (kcal/mol): -1796.0788501241