Molecule SMILES: CC1CC=C2COC2C1
Rotational constants A, B, C (GHz): 3.46957, 1.24145, 0.97275
Dipole moment mu (Debye): 1.7896
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1253.073
Zero-point vibrational energy (Hartree): 0.184218
Internal energy at 0 K (Hartree): -387.083233
Internal energy at 298.15 K (Hartree): -387.075156
Enthalpy at 298.15 K (Hartree): -387.074212
Free energy at 298.15 K (Hartree): -387.115543
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -2033.8834258181
Atomization energy at 298.15 K (kcal/mol): -2047.4796633211
Atomization enthalpy at 298.15 K (kcal/mol): -2059.334563349
Atomization free energy at 298.15 K (kcal/mol): -1891.5323816591