Molecule SMILES: CC1C=C(C)C2(C)OC12
Rotational constants A, B, C (GHz): 2.55276, 1.52198, 1.09883
Dipole moment mu (Debye): 1.7433
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1194.1961
Zero-point vibrational energy (Hartree): 0.180998
Internal energy at 0 K (Hartree): -387.099529
Internal energy at 298.15 K (Hartree): -387.090256
Enthalpy at 298.15 K (Hartree): -387.089312
Free energy at 298.15 K (Hartree): -387.132869
Heat capacity at 298.15 K (cal/mol K): 35.529
Atomization energy at 0 K (kcal/mol): -2044.1093124821
Atomization energy at 298.15 K (kcal/mol): -2056.9550492211
Atomization enthalpy at 298.15 K (kcal/mol): -2068.809949249
Atomization free energy at 298.15 K (kcal/mol): -1902.4046025931