Molecule SMILES: CC12CCC1(CC#C)O2
Rotational constants A, B, C (GHz): 3.36378, 1.10394, 0.95682
Dipole moment mu (Debye): 2.1075
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1287.5439
Zero-point vibrational energy (Hartree): 0.156394
Internal energy at 0 K (Hartree): -385.830715
Internal energy at 298.15 K (Hartree): -385.821471
Enthalpy at 298.15 K (Hartree): -385.820526
Free energy at 298.15 K (Hartree): -385.864849
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1875.7687280701
Atomization energy at 298.15 K (kcal/mol): -1886.8555570821
Atomization enthalpy at 298.15 K (kcal/mol): -1897.523837591
Atomization free energy at 298.15 K (kcal/mol): -1747.9332220991