Molecule SMILES: N#CCCC1CCOC1
Rotational constants A, B, C (GHz): 5.34974, 0.67145, 0.62425
Dipole moment mu (Debye): 3.1462
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1740.7027
Zero-point vibrational energy (Hartree): 0.172254
Internal energy at 0 K (Hartree): -403.171951
Internal energy at 298.15 K (Hartree): -403.162802
Enthalpy at 298.15 K (Hartree): -403.161857
Free energy at 298.15 K (Hartree): -403.20747
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1940.950597936
Atomization energy at 298.15 K (kcal/mol): -1952.9849655381
Atomization enthalpy at 298.15 K (kcal/mol): -1964.246242052
Atomization free energy at 298.15 K (kcal/mol): -1806.990604125