Molecule SMILES: CC1CCC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.16971, 1.05856, 1.01564
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1305.7417
Zero-point vibrational energy (Hartree): 0.181323
Internal energy at 0 K (Hartree): -387.075313
Internal energy at 298.15 K (Hartree): -387.065783
Enthalpy at 298.15 K (Hartree): -387.064839
Free energy at 298.15 K (Hartree): -387.109671
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -2028.913554538
Atomization energy at 298.15 K (kcal/mol): -2041.5980214641
Atomization enthalpy at 298.15 K (kcal/mol): -2053.452921492
Atomization free energy at 298.15 K (kcal/mol): -1887.8476488111