Molecule SMILES: CC1C2(C)COC12C#C
Rotational constants A, B, C (GHz): 2.11852, 1.45959, 1.29376
Dipole moment mu (Debye): 2.0908
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1138.4447
Zero-point vibrational energy (Hartree): 0.156504
Internal energy at 0 K (Hartree): -385.822296
Internal energy at 298.15 K (Hartree): -385.812935
Enthalpy at 298.15 K (Hartree): -385.81199
Free energy at 298.15 K (Hartree): -385.855922
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1870.485729799
Atomization energy at 298.15 K (kcal/mol): -1881.4991402581
Atomization enthalpy at 298.15 K (kcal/mol): -1892.167420767
Atomization free energy at 298.15 K (kcal/mol): -1742.3314492561