Molecule SMILES: CCCC1COC1C#N
Rotational constants A, B, C (GHz): 2.50028, 0.98919, 0.76995
Dipole moment mu (Debye): 4.3786
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1516.9338
Zero-point vibrational energy (Hartree): 0.170241
Internal energy at 0 K (Hartree): -403.145052
Internal energy at 298.15 K (Hartree): -403.135366
Enthalpy at 298.15 K (Hartree): -403.134421
Free energy at 298.15 K (Hartree): -403.180892
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1924.0712333451
Atomization energy at 298.15 K (kcal/mol): -1935.768628614
Atomization enthalpy at 298.15 K (kcal/mol): -1947.029905128
Atomization free energy at 298.15 K (kcal/mol): -1790.312669923