Molecule SMILES: CCC12CC1OC2C#C
Rotational constants A, B, C (GHz): 2.0498, 1.58544, 1.08503
Dipole moment mu (Debye): 2.0126
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1183.237
Zero-point vibrational energy (Hartree): 0.156973
Internal energy at 0 K (Hartree): -385.81317
Internal energy at 298.15 K (Hartree): -385.804098
Enthalpy at 298.15 K (Hartree): -385.803154
Free energy at 298.15 K (Hartree): -385.847135
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1864.7590826651
Atomization energy at 298.15 K (kcal/mol): -1875.9538432251
Atomization enthalpy at 298.15 K (kcal/mol): -1886.622751243
Atomization free energy at 298.15 K (kcal/mol): -1736.817527673