Molecule SMILES: OCCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.53581, 0.65963, 0.58948
Dipole moment mu (Debye): 3.0727
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1854.441
Zero-point vibrational energy (Hartree): 0.170114
Internal energy at 0 K (Hartree): -403.149437
Internal energy at 298.15 K (Hartree): -403.139411
Enthalpy at 298.15 K (Hartree): -403.138467
Free energy at 298.15 K (Hartree): -403.185731
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -1926.82286031
Atomization energy at 298.15 K (kcal/mol): -1938.306902519
Atomization enthalpy at 298.15 K (kcal/mol): -1949.568806542
Atomization free energy at 298.15 K (kcal/mol): -1793.349185974