Molecule SMILES: CCC(C)CC1OC1C
Rotational constants A, B, C (GHz): 3.87152, 0.7004, 0.6523
Dipole moment mu (Debye): 1.7293
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1863.996
Zero-point vibrational energy (Hartree): 0.226495
Internal energy at 0 K (Hartree): -389.487428
Internal energy at 298.15 K (Hartree): -389.476249
Enthalpy at 298.15 K (Hartree): -389.475304
Free energy at 298.15 K (Hartree): -389.524573
Heat capacity at 298.15 K (cal/mol K): 40.512
Atomization energy at 0 K (kcal/mol): -2286.8341862451
Atomization energy at 298.15 K (kcal/mol): -2302.0381018061
Atomization enthalpy at 298.15 K (kcal/mol): -2316.264358345
Atomization free energy at 298.15 K (kcal/mol): -2120.775224557