Molecule SMILES: CC1(C)OC2CC2C1O
Rotational constants A, B, C (GHz): 2.31157, 1.68752, 1.34264
Dipole moment mu (Debye): 1.3625
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1070.4235
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -424.218382
Internal energy at 298.15 K (Hartree): -424.209247
Enthalpy at 298.15 K (Hartree): -424.208303
Free energy at 298.15 K (Hartree): -424.251688
Heat capacity at 298.15 K (cal/mol K): 35.745
Atomization energy at 0 K (kcal/mol): -1982.0147868961
Atomization energy at 298.15 K (kcal/mol): -1994.946492368
Atomization enthalpy at 298.15 K (kcal/mol): -2006.801392396
Atomization free energy at 298.15 K (kcal/mol): -1840.032718029