Molecule SMILES: C1CC1C#CC2(CC2)O
Rotational constants A, B, C (GHz): 4.25622, 0.70089, 0.65818
Dipole moment mu (Debye): 1.843
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1758.7067
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -385.830917
Internal energy at 298.15 K (Hartree): -385.821529
Enthalpy at 298.15 K (Hartree): -385.820585
Free energy at 298.15 K (Hartree): -385.866595
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1875.895484888
Atomization energy at 298.15 K (kcal/mol): -1886.8919526041
Atomization enthalpy at 298.15 K (kcal/mol): -1897.560860622
Atomization free energy at 298.15 K (kcal/mol): -1749.028852813