Molecule SMILES: CC(C)OC12CC1CC2
Rotational constants A, B, C (GHz): 3.43473, 1.01578, 0.92084
Dipole moment mu (Debye): 0.8759
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1410.8265
Zero-point vibrational energy (Hartree): 0.204175
Internal energy at 0 K (Hartree): -388.261781
Internal energy at 298.15 K (Hartree): -388.252116
Enthalpy at 298.15 K (Hartree): -388.251172
Free energy at 298.15 K (Hartree): -388.296822
Heat capacity at 298.15 K (cal/mol K): 36.835
Atomization energy at 0 K (kcal/mol): -2145.581282836
Atomization energy at 298.15 K (kcal/mol): -2159.958141535
Atomization enthalpy at 298.15 K (kcal/mol): -2172.999033573
Atomization free energy at 298.15 K (kcal/mol): -1991.573003984