Molecule SMILES: CCC1C2OC1C21CO1
Rotational constants A, B, C (GHz): 4.15357, 1.03133, 0.95546
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1298.0932
Zero-point vibrational energy (Hartree): 0.157719
Internal energy at 0 K (Hartree): -422.923678
Internal energy at 298.15 K (Hartree): -422.915405
Enthalpy at 298.15 K (Hartree): -422.914461
Free energy at 298.15 K (Hartree): -422.956618
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1797.4279944741
Atomization energy at 298.15 K (kcal/mol): -1809.1235072161
Atomization enthalpy at 298.15 K (kcal/mol): -1819.7924152341
Atomization free energy at 298.15 K (kcal/mol): -1668.587219085