Molecule SMILES: CC(C)C1OC1C(C)O
Rotational constants A, B, C (GHz): 2.90076, 0.94984, 0.91213
Dipole moment mu (Debye): 1.7104
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1474.4155
Zero-point vibrational energy (Hartree): 0.203134
Internal energy at 0 K (Hartree): -425.417778
Internal energy at 298.15 K (Hartree): -425.407128
Enthalpy at 298.15 K (Hartree): -425.406184
Free energy at 298.15 K (Hartree): -425.453656
Heat capacity at 298.15 K (cal/mol K): 39.396
Atomization energy at 0 K (kcal/mol): -2106.7949515461
Atomization energy at 298.15 K (kcal/mol): -2120.553086371
Atomization enthalpy at 298.15 K (kcal/mol): -2133.593978409
Atomization free energy at 298.15 K (kcal/mol): -1953.0558740551