Molecule SMILES: CC12CC(=O)C1C2C#C
Rotational constants A, B, C (GHz): 1.94607, 1.76134, 1.13944
Dipole moment mu (Debye): 3.3931
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1115.3912
Zero-point vibrational energy (Hartree): 0.133631
Internal energy at 0 K (Hartree): -384.652709
Internal energy at 298.15 K (Hartree): -384.644126
Enthalpy at 298.15 K (Hartree): -384.643182
Free energy at 298.15 K (Hartree): -384.685762
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1764.4109809301
Atomization energy at 298.15 K (kcal/mol): -1774.1354879031
Atomization enthalpy at 298.15 K (kcal/mol): -1783.618403911
Atomization free energy at 298.15 K (kcal/mol): -1649.2680995021