Molecule SMILES: CC12CCC(C#C)C1O2
Rotational constants A, B, C (GHz): 3.81845, 1.15408, 0.9976
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1230.3207
Zero-point vibrational energy (Hartree): 0.158268
Internal energy at 0 K (Hartree): -385.862261
Internal energy at 298.15 K (Hartree): -385.853623
Enthalpy at 298.15 K (Hartree): -385.852679
Free energy at 298.15 K (Hartree): -385.895226
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1895.5641269841
Atomization energy at 298.15 K (kcal/mol): -1907.0312264501
Atomization enthalpy at 298.15 K (kcal/mol): -1917.700134468
Atomization free energy at 298.15 K (kcal/mol): -1766.9950629921