Molecule SMILES: CC1CCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.32175, 0.95397, 0.82381
Dipole moment mu (Debye): 1.1281
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1425.1195
Zero-point vibrational energy (Hartree): 0.182536
Internal energy at 0 K (Hartree): -387.077063
Internal energy at 298.15 K (Hartree): -387.068025
Enthalpy at 298.15 K (Hartree): -387.06708
Free energy at 298.15 K (Hartree): -387.11047
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -2030.0116952881
Atomization energy at 298.15 K (kcal/mol): -2043.0048966421
Atomization enthalpy at 298.15 K (kcal/mol): -2054.859169161
Atomization free energy at 298.15 K (kcal/mol): -1888.3490285021