Molecule SMILES: CC12CC1(C#C)C(=O)C2
Rotational constants A, B, C (GHz): 1.98868, 1.79182, 1.15234
Dipole moment mu (Debye): 3.6148
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1104.2048
Zero-point vibrational energy (Hartree): 0.133496
Internal energy at 0 K (Hartree): -384.658115
Internal energy at 298.15 K (Hartree): -384.649378
Enthalpy at 298.15 K (Hartree): -384.648434
Free energy at 298.15 K (Hartree): -384.691298
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1767.8032945841
Atomization energy at 298.15 K (kcal/mol): -1777.4311651711
Atomization enthalpy at 298.15 K (kcal/mol): -1786.914081179
Atomization free energy at 298.15 K (kcal/mol): -1652.7419893261