Molecule SMILES: CC1OC(C)(C)CC1O
Rotational constants A, B, C (GHz): 2.42428, 1.35501, 1.16173
Dipole moment mu (Debye): 1.358
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1221.6136
Zero-point vibrational energy (Hartree): 0.20418
Internal energy at 0 K (Hartree): -425.450315
Internal energy at 298.15 K (Hartree): -425.440379
Enthalpy at 298.15 K (Hartree): -425.439435
Free energy at 298.15 K (Hartree): -425.484465
Heat capacity at 298.15 K (cal/mol K): 38.509
Atomization energy at 0 K (kcal/mol): -2127.2122118791
Atomization energy at 298.15 K (kcal/mol): -2141.41838813
Atomization enthalpy at 298.15 K (kcal/mol): -2154.459280168
Atomization free energy at 298.15 K (kcal/mol): -1972.3887988361