Molecule SMILES: C#CC1(CCC1)CC=O
Rotational constants A, B, C (GHz): 1.97866, 1.43576, 1.0027
Dipole moment mu (Debye): 2.4917
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1241.5313
Zero-point vibrational energy (Hartree): 0.156764
Internal energy at 0 K (Hartree): -385.854569
Internal energy at 298.15 K (Hartree): -385.845103
Enthalpy at 298.15 K (Hartree): -385.844159
Free energy at 298.15 K (Hartree): -385.889797
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1890.7373277561
Atomization energy at 298.15 K (kcal/mol): -1901.68484977
Atomization enthalpy at 298.15 K (kcal/mol): -1912.353757788
Atomization free energy at 298.15 K (kcal/mol): -1763.588316631