Molecule SMILES: CC12CC1C(OC2)C#C
Rotational constants A, B, C (GHz): 2.85446, 1.28928, 1.21558
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1136.9307
Zero-point vibrational energy (Hartree): 0.15867
Internal energy at 0 K (Hartree): -385.850949
Internal energy at 298.15 K (Hartree): -385.842446
Enthalpy at 298.15 K (Hartree): -385.841502
Free energy at 298.15 K (Hartree): -385.883774
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1888.4657451761
Atomization energy at 298.15 K (kcal/mol): -1900.0175583571
Atomization enthalpy at 298.15 K (kcal/mol): -1910.686466375
Atomization free energy at 298.15 K (kcal/mol): -1759.8088299241