Molecule SMILES: CC1OC2(C)CC12C#C
Rotational constants A, B, C (GHz): 1.98647, 1.70074, 1.12018
Dipole moment mu (Debye): 0.7496
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1165.4593
Zero-point vibrational energy (Hartree): 0.156168
Internal energy at 0 K (Hartree): -385.832065
Internal energy at 298.15 K (Hartree): -385.822746
Enthalpy at 298.15 K (Hartree): -385.821802
Free energy at 298.15 K (Hartree): -385.865601
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1876.6158652201
Atomization energy at 298.15 K (kcal/mol): -1887.655631057
Atomization enthalpy at 298.15 K (kcal/mol): -1898.324539075
Atomization free energy at 298.15 K (kcal/mol): -1748.405108867