Molecule SMILES: CC1C=C(C)C2OCC12
Rotational constants A, B, C (GHz): 2.3274, 1.65792, 1.12432
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1163.2993
Zero-point vibrational energy (Hartree): 0.183268
Internal energy at 0 K (Hartree): -387.092523
Internal energy at 298.15 K (Hartree): -387.083928
Enthalpy at 298.15 K (Hartree): -387.082984
Free energy at 298.15 K (Hartree): -387.125543
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -2039.7129844281
Atomization energy at 298.15 K (kcal/mol): -2052.9841722691
Atomization enthalpy at 298.15 K (kcal/mol): -2064.839072297
Atomization free energy at 298.15 K (kcal/mol): -1897.8074716591