Molecule SMILES: OCCCC#CC1CN1
Rotational constants A, B, C (GHz): 4.98295, 0.47388, 0.44969
Dipole moment mu (Debye): 2.6042
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 2401.0531
Zero-point vibrational energy (Hartree): 0.169943
Internal energy at 0 K (Hartree): -403.086366
Internal energy at 298.15 K (Hartree): -403.075919
Enthalpy at 298.15 K (Hartree): -403.074975
Free energy at 298.15 K (Hartree): -403.124573
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -1887.2452401711
Atomization energy at 298.15 K (kcal/mol): -1898.465101091
Atomization enthalpy at 298.15 K (kcal/mol): -1909.727005114
Atomization free energy at 298.15 K (kcal/mol): -1754.971990552