Molecule SMILES: CCC(CC)C(C)OC
Rotational constants A, B, C (GHz): 1.70193, 1.09753, 0.86033
Dipole moment mu (Debye): 0.983
Isotropic polarizability alpha (Bohr^3): 93.02
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1612.0539
Zero-point vibrational energy (Hartree): 0.249081
Internal energy at 0 K (Hartree): -390.695246
Internal energy at 298.15 K (Hartree): -390.682958
Enthalpy at 298.15 K (Hartree): -390.682014
Free energy at 298.15 K (Hartree): -390.733385
Heat capacity at 298.15 K (cal/mol K): 43.771
Atomization energy at 0 K (kcal/mol): -2416.8992316931
Atomization energy at 298.15 K (kcal/mol): -2433.1843452611
Atomization enthalpy at 298.15 K (kcal/mol): -2448.597221319
Atomization free energy at 298.15 K (kcal/mol): -2238.0930521791