Molecule SMILES: OCCCN1CC1C#C
Rotational constants A, B, C (GHz): 3.60659, 0.68704, 0.60948
Dipole moment mu (Debye): 1.8064
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1810.1201
Zero-point vibrational energy (Hartree): 0.168509
Internal energy at 0 K (Hartree): -403.07255
Internal energy at 298.15 K (Hartree): -403.062356
Enthalpy at 298.15 K (Hartree): -403.061412
Free energy at 298.15 K (Hartree): -403.108607
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1878.575575827
Atomization energy at 298.15 K (kcal/mol): -1889.954196524
Atomization enthalpy at 298.15 K (kcal/mol): -1901.216100547
Atomization free energy at 298.15 K (kcal/mol): -1744.9531818581