Molecule SMILES: OCC(CC#C)N1CC1
Rotational constants A, B, C (GHz): 2.07776, 1.33249, 0.89799
Dipole moment mu (Debye): 2.2103
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1322.2697
Zero-point vibrational energy (Hartree): 0.169048
Internal energy at 0 K (Hartree): -403.076278
Internal energy at 298.15 K (Hartree): -403.066534
Enthalpy at 298.15 K (Hartree): -403.06559
Free energy at 298.15 K (Hartree): -403.111277
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -1880.9149293791
Atomization energy at 298.15 K (kcal/mol): -1892.5759291261
Atomization enthalpy at 298.15 K (kcal/mol): -1903.837833149
Atomization free energy at 298.15 K (kcal/mol): -1746.6286308881