Molecule SMILES: CC(C)C1C2COC12C
Rotational constants A, B, C (GHz): 2.48633, 1.26742, 1.05096
Dipole moment mu (Debye): 1.4588
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1298.1941
Zero-point vibrational energy (Hartree): 0.203948
Internal energy at 0 K (Hartree): -388.262223
Internal energy at 298.15 K (Hartree): -388.252307
Enthalpy at 298.15 K (Hartree): -388.251362
Free energy at 298.15 K (Hartree): -388.296875
Heat capacity at 298.15 K (cal/mol K): 37.426
Atomization energy at 0 K (kcal/mol): -2145.8586418141
Atomization energy at 298.15 K (kcal/mol): -2160.0779957541
Atomization enthalpy at 298.15 K (kcal/mol): -2173.118260283
Atomization free energy at 298.15 K (kcal/mol): -1991.6062619611