Molecule SMILES: CCCC1OC1(C)C#N
Rotational constants A, B, C (GHz): 4.11527, 0.74235, 0.69285
Dipole moment mu (Debye): 4.3598
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1690.0978
Zero-point vibrational energy (Hartree): 0.168276
Internal energy at 0 K (Hartree): -403.154137
Internal energy at 298.15 K (Hartree): -403.143832
Enthalpy at 298.15 K (Hartree): -403.142888
Free energy at 298.15 K (Hartree): -403.190111
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -1929.7721526101
Atomization energy at 298.15 K (kcal/mol): -1941.081119808
Atomization enthalpy at 298.15 K (kcal/mol): -1952.343023831
Atomization free energy at 298.15 K (kcal/mol): -1796.097675394