Molecule SMILES: CC1(C)COCC1O
Rotational constants A, B, C (GHz): 2.52294, 2.17825, 1.64759
Dipole moment mu (Debye): 1.5804
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 901.8043
Zero-point vibrational energy (Hartree): 0.176295
Internal energy at 0 K (Hartree): -386.146246
Internal energy at 298.15 K (Hartree): -386.137514
Enthalpy at 298.15 K (Hartree): -386.13657
Free energy at 298.15 K (Hartree): -386.178857
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1840.5968486201
Atomization energy at 298.15 K (kcal/mol): -1852.8922599661
Atomization enthalpy at 298.15 K (kcal/mol): -1864.154791498
Atomization free energy at 298.15 K (kcal/mol): -1707.305779403