Molecule SMILES: CCC12CC1C(O2)C#C
Rotational constants A, B, C (GHz): 3.13401, 1.11992, 0.96102
Dipole moment mu (Debye): 1.6359
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1296.432
Zero-point vibrational energy (Hartree): 0.15693
Internal energy at 0 K (Hartree): -385.816914
Internal energy at 298.15 K (Hartree): -385.807856
Enthalpy at 298.15 K (Hartree): -385.806912
Free energy at 298.15 K (Hartree): -385.850851
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1867.1084763611
Atomization energy at 298.15 K (kcal/mol): -1878.3120220471
Atomization enthalpy at 298.15 K (kcal/mol): -1888.980930065
Atomization free energy at 298.15 K (kcal/mol): -1739.1493511171