Molecule SMILES: CC1C2(C)OCC12C#C
Rotational constants A, B, C (GHz): 2.1823, 1.42391, 1.26786
Dipole moment mu (Debye): 0.9294
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1144.4364
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -385.827558
Internal energy at 298.15 K (Hartree): -385.818198
Enthalpy at 298.15 K (Hartree): -385.817254
Free energy at 298.15 K (Hartree): -385.861137
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -1873.7876821571
Atomization energy at 298.15 K (kcal/mol): -1884.801720125
Atomization enthalpy at 298.15 K (kcal/mol): -1895.470628143
Atomization free energy at 298.15 K (kcal/mol): -1745.603908691