Molecule SMILES: CCCCOC(C)C#N
Rotational constants A, B, C (GHz): 4.24456, 0.55818, 0.51346
Dipole moment mu (Debye): 4.6735
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 2185.6256
Zero-point vibrational energy (Hartree): 0.191506
Internal energy at 0 K (Hartree): -404.361824
Internal energy at 298.15 K (Hartree): -404.350643
Enthalpy at 298.15 K (Hartree): -404.349699
Free energy at 298.15 K (Hartree): -404.399745
Heat capacity at 298.15 K (cal/mol K): 38.54
Atomization energy at 0 K (kcal/mol): -2059.7549943791
Atomization energy at 298.15 K (kcal/mol): -2072.291369181
Atomization enthalpy at 298.15 K (kcal/mol): -2084.739265214
Atomization free energy at 298.15 K (kcal/mol): -1913.931315414