Molecule SMILES: C#CC12CC3CC1OC23
Rotational constants A, B, C (GHz): 3.36343, 1.57351, 1.35771
Dipole moment mu (Debye): 1.6278
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 974.4921
Zero-point vibrational energy (Hartree): 0.137039
Internal energy at 0 K (Hartree): -384.614472
Internal energy at 298.15 K (Hartree): -384.607636
Enthalpy at 298.15 K (Hartree): -384.606692
Free energy at 298.15 K (Hartree): -384.645452
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1740.416919297
Atomization energy at 298.15 K (kcal/mol): -1751.2376844931
Atomization enthalpy at 298.15 K (kcal/mol): -1760.720600501
Atomization free energy at 298.15 K (kcal/mol): -1623.9732117121