Molecule SMILES: OCC(CN1CC1)C#C
Rotational constants A, B, C (GHz): 2.83535, 0.94821, 0.75091
Dipole moment mu (Debye): 2.2841
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1515.0497
Zero-point vibrational energy (Hartree): 0.169088
Internal energy at 0 K (Hartree): -403.071897
Internal energy at 298.15 K (Hartree): -403.062017
Enthalpy at 298.15 K (Hartree): -403.061072
Free energy at 298.15 K (Hartree): -403.107187
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -1878.16581245
Atomization energy at 298.15 K (kcal/mol): -1889.7414709731
Atomization enthalpy at 298.15 K (kcal/mol): -1901.002747487
Atomization free energy at 298.15 K (kcal/mol): -1744.062119078