Molecule SMILES: CCCCOCC(C)C
Rotational constants A, B, C (GHz): 5.31277, 0.47063, 0.44784
Dipole moment mu (Debye): 0.8449
Isotropic polarizability alpha (Bohr^3): 94.93
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 2608.1063
Zero-point vibrational energy (Hartree): 0.249296
Internal energy at 0 K (Hartree): -390.70321
Internal energy at 298.15 K (Hartree): -390.690991
Enthalpy at 298.15 K (Hartree): -390.690047
Free energy at 298.15 K (Hartree): -390.74206
Heat capacity at 298.15 K (cal/mol K): 42.974
Atomization energy at 0 K (kcal/mol): -2421.8967133691
Atomization energy at 298.15 K (kcal/mol): -2438.2251250581
Atomization enthalpy at 298.15 K (kcal/mol): -2453.638001116
Atomization free energy at 298.15 K (kcal/mol): -2243.536692754