Molecule SMILES: CC(OC1CC1)C#C
Rotational constants A, B, C (GHz): 4.81959, 1.14062, 0.97983
Dipole moment mu (Debye): 1.3193
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1203.7192
Zero-point vibrational energy (Hartree): 0.150731
Internal energy at 0 K (Hartree): -347.741015
Internal energy at 298.15 K (Hartree): -347.73211
Enthalpy at 298.15 K (Hartree): -347.731166
Free energy at 298.15 K (Hartree): -347.774987
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1723.329221718
Atomization energy at 298.15 K (kcal/mol): -1733.739596028
Atomization enthalpy at 298.15 K (kcal/mol): -1743.81613555
Atomization free energy at 298.15 K (kcal/mol): -1604.519177694