Molecule SMILES: CCCC(C)OC1CC1
Rotational constants A, B, C (GHz): 2.92364, 0.78828, 0.65626
Dipole moment mu (Debye): 0.9799
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1831.5864
Zero-point vibrational energy (Hartree): 0.226461
Internal energy at 0 K (Hartree): -389.479957
Internal energy at 298.15 K (Hartree): -389.468946
Enthalpy at 298.15 K (Hartree): -389.468002
Free energy at 298.15 K (Hartree): -389.517031
Heat capacity at 298.15 K (cal/mol K): 40.182
Atomization energy at 0 K (kcal/mol): -2282.1460665061
Atomization energy at 298.15 K (kcal/mol): -2297.4554035791
Atomization enthalpy at 298.15 K (kcal/mol): -2311.682287627
Atomization free energy at 298.15 K (kcal/mol): -2116.042551679