Molecule SMILES: CC1OC2(CC12C)C#C
Rotational constants A, B, C (GHz): 2.80113, 1.32165, 1.0904
Dipole moment mu (Debye): 2.1158
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1188.9268
Zero-point vibrational energy (Hartree): 0.156084
Internal energy at 0 K (Hartree): -385.826661
Internal energy at 298.15 K (Hartree): -385.817332
Enthalpy at 298.15 K (Hartree): -385.816388
Free energy at 298.15 K (Hartree): -385.86024
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1873.2248065841
Atomization energy at 298.15 K (kcal/mol): -1884.258297331
Atomization enthalpy at 298.15 K (kcal/mol): -1894.927205349
Atomization free energy at 298.15 K (kcal/mol): -1745.041033118