Molecule SMILES: CCC(C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.20493, 1.09425, 0.96295
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1354.3302
Zero-point vibrational energy (Hartree): 0.204503
Internal energy at 0 K (Hartree): -388.234916
Internal energy at 298.15 K (Hartree): -388.225394
Enthalpy at 298.15 K (Hartree): -388.22445
Free energy at 298.15 K (Hartree): -388.269605
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -2128.7232535511
Atomization energy at 298.15 K (kcal/mol): -2143.1898460371
Atomization enthalpy at 298.15 K (kcal/mol): -2156.230738075
Atomization free energy at 298.15 K (kcal/mol): -1974.4940915311