Molecule SMILES: CC1C2OC2CC=C1C
Rotational constants A, B, C (GHz): 2.39146, 1.68717, 1.10649
Dipole moment mu (Debye): 1.7294
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1156.2458
Zero-point vibrational energy (Hartree): 0.182966
Internal energy at 0 K (Hartree): -387.099003
Internal energy at 298.15 K (Hartree): -387.090367
Enthalpy at 298.15 K (Hartree): -387.089423
Free energy at 298.15 K (Hartree): -387.132036
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -2043.779242748
Atomization energy at 298.15 K (kcal/mol): -2057.02470272
Atomization enthalpy at 298.15 K (kcal/mol): -2068.879602748
Atomization free energy at 298.15 K (kcal/mol): -1901.881887596