Molecule SMILES: CC12CC1C(C#C)C2=O
Rotational constants A, B, C (GHz): 3.07408, 1.32811, 1.05167
Dipole moment mu (Debye): 3.146
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1156.3099
Zero-point vibrational energy (Hartree): 0.133689
Internal energy at 0 K (Hartree): -384.652269
Internal energy at 298.15 K (Hartree): -384.643498
Enthalpy at 298.15 K (Hartree): -384.642553
Free energy at 298.15 K (Hartree): -384.685659
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1764.1348769701
Atomization energy at 298.15 K (kcal/mol): -1773.7414122511
Atomization enthalpy at 298.15 K (kcal/mol): -1783.22370075
Atomization free energy at 298.15 K (kcal/mol): -1649.2034660751