Molecule SMILES: CC1(C(O1)(C)C)C
Rotational constants A, B, C (GHz): 3.51238, 2.46136, 1.81731
Dipole moment mu (Debye): 1.7675
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 802.5634
Zero-point vibrational energy (Hartree): 0.167838
Internal energy at 0 K (Hartree): -310.922181
Internal energy at 298.15 K (Hartree): -310.913076
Enthalpy at 298.15 K (Hartree): -310.912132
Free energy at 298.15 K (Hartree): -310.95539
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1740.517948246
Atomization energy at 298.15 K (kcal/mol): -1751.690745991
Atomization enthalpy at 298.15 K (kcal/mol): -1762.360909027
Atomization free energy at 298.15 K (kcal/mol): -1616.9852714881