Molecule SMILES: CCC(C)C1COC1
Rotational constants A, B, C (GHz): 3.86273, 1.16552, 0.96742
Dipole moment mu (Debye): 1.973
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1271.4548
Zero-point vibrational energy (Hartree): 0.199653
Internal energy at 0 K (Hartree): -350.190919
Internal energy at 298.15 K (Hartree): -350.181587
Enthalpy at 298.15 K (Hartree): -350.180642
Free energy at 298.15 K (Hartree): -350.225293
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -2004.9627910261
Atomization energy at 298.15 K (kcal/mol): -2018.659429969
Atomization enthalpy at 298.15 K (kcal/mol): -2031.107326002
Atomization free energy at 298.15 K (kcal/mol): -1859.6630820761