Molecule SMILES: C#CC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 3.21133, 1.45355, 1.28461
Dipole moment mu (Debye): 1.6922
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1051.6182
Zero-point vibrational energy (Hartree): 0.161058
Internal energy at 0 K (Hartree): -385.875097
Internal energy at 298.15 K (Hartree): -385.867491
Enthalpy at 298.15 K (Hartree): -385.866546
Free energy at 298.15 K (Hartree): -385.906917
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1903.618832508
Atomization energy at 298.15 K (kcal/mol): -1915.7335212621
Atomization enthalpy at 298.15 K (kcal/mol): -1926.401801771
Atomization free energy at 298.15 K (kcal/mol): -1774.3312707111