Molecule SMILES: CCC(C)OC1CCC1
Rotational constants A, B, C (GHz): 2.95252, 0.90316, 0.72879
Dipole moment mu (Debye): 0.9057
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1666.5405
Zero-point vibrational energy (Hartree): 0.227451
Internal energy at 0 K (Hartree): -389.48719
Internal energy at 298.15 K (Hartree): -389.476605
Enthalpy at 298.15 K (Hartree): -389.475661
Free energy at 298.15 K (Hartree): -389.52378
Heat capacity at 298.15 K (cal/mol K): 39.043
Atomization energy at 0 K (kcal/mol): -2286.684839103
Atomization energy at 298.15 K (kcal/mol): -2302.2614950101
Atomization enthalpy at 298.15 K (kcal/mol): -2316.488379058
Atomization free energy at 298.15 K (kcal/mol): -2120.27760992