Molecule SMILES: CC1C2COC2C1(C)C
Rotational constants A, B, C (GHz): 2.14854, 1.62869, 1.35346
Dipole moment mu (Debye): 1.6939
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1125.8659
Zero-point vibrational energy (Hartree): 0.205103
Internal energy at 0 K (Hartree): -388.265882
Internal energy at 298.15 K (Hartree): -388.256594
Enthalpy at 298.15 K (Hartree): -388.25565
Free energy at 298.15 K (Hartree): -388.299389
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -2148.154697245
Atomization energy at 298.15 K (kcal/mol): -2162.7681268371
Atomization enthalpy at 298.15 K (kcal/mol): -2175.809018875
Atomization free energy at 298.15 K (kcal/mol): -1993.1838195871