Molecule SMILES: CCCOc1cnoc1
Rotational constants A, B, C (GHz): 6.39273, 0.69896, 0.63759
Dipole moment mu (Debye): 4.0286
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1726.1815
Zero-point vibrational energy (Hartree): 0.14724
Internal energy at 0 K (Hartree): -439.068633
Internal energy at 298.15 K (Hartree): -439.059859
Enthalpy at 298.15 K (Hartree): -439.058914
Free energy at 298.15 K (Hartree): -439.103198
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1739.7843902251
Atomization energy at 298.15 K (kcal/mol): -1750.2763407051
Atomization enthalpy at 298.15 K (kcal/mol): -1760.351625209
Atomization free energy at 298.15 K (kcal/mol): -1618.340690928