Molecule SMILES: CCC(OC)C1(C)CC1
Rotational constants A, B, C (GHz): 1.97839, 1.26126, 1.00372
Dipole moment mu (Debye): 0.9373
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1392.7461
Zero-point vibrational energy (Hartree): 0.226566
Internal energy at 0 K (Hartree): -389.478731
Internal energy at 298.15 K (Hartree): -389.467675
Enthalpy at 298.15 K (Hartree): -389.466731
Free energy at 298.15 K (Hartree): -389.514625
Heat capacity at 298.15 K (cal/mol K): 40.83
Atomization energy at 0 K (kcal/mol): -2281.376740472
Atomization energy at 298.15 K (kcal/mol): -2296.65783964
Atomization enthalpy at 298.15 K (kcal/mol): -2310.884723688
Atomization free energy at 298.15 K (kcal/mol): -2114.532765025