Molecule SMILES: CC1(C(OCO1)(C)C)C
Rotational constants A, B, C (GHz): 1.9167, 1.74807, 1.50769
Dipole moment mu (Debye): 1.2074
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1093.1149
Zero-point vibrational energy (Hartree): 0.203312
Internal energy at 0 K (Hartree): -425.446614
Internal energy at 298.15 K (Hartree): -425.436548
Enthalpy at 298.15 K (Hartree): -425.435604
Free energy at 298.15 K (Hartree): -425.48065
Heat capacity at 298.15 K (cal/mol K): 38.789
Atomization energy at 0 K (kcal/mol): -2124.8898010701
Atomization energy at 298.15 K (kcal/mol): -2139.014401151
Atomization enthalpy at 298.15 K (kcal/mol): -2152.055293189
Atomization free energy at 298.15 K (kcal/mol): -1969.994852001