Molecule SMILES: CCC1(C)OC2C(C)C12
Rotational constants A, B, C (GHz): 2.42158, 1.44091, 1.12498
Dipole moment mu (Debye): 1.4417
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1224.2552
Zero-point vibrational energy (Hartree): 0.204243
Internal energy at 0 K (Hartree): -388.259997
Internal energy at 298.15 K (Hartree): -388.250344
Enthalpy at 298.15 K (Hartree): -388.2494
Free energy at 298.15 K (Hartree): -388.293907
Heat capacity at 298.15 K (cal/mol K): 37.425
Atomization energy at 0 K (kcal/mol): -2144.46180678
Atomization energy at 298.15 K (kcal/mol): -2158.846195587
Atomization enthalpy at 298.15 K (kcal/mol): -2171.887087625
Atomization free energy at 298.15 K (kcal/mol): -1989.743815249