Molecule SMILES: OCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.43847, 2.00169, 1.39948
Dipole moment mu (Debye): 1.3828
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 945.4323
Zero-point vibrational energy (Hartree): 0.140536
Internal energy at 0 K (Hartree): -363.782148
Internal energy at 298.15 K (Hartree): -363.773546
Enthalpy at 298.15 K (Hartree): -363.772602
Free energy at 298.15 K (Hartree): -363.815345
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1600.5363780711
Atomization energy at 298.15 K (kcal/mol): -1610.247707355
Atomization enthalpy at 298.15 K (kcal/mol): -1619.731250872
Atomization free energy at 298.15 K (kcal/mol): -1487.6173885391