Molecule SMILES: CC1OCC2=CNC=C12
Rotational constants A, B, C (GHz): 3.09603, 1.54793, 1.09141
Dipole moment mu (Debye): 3.25
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1098.2204
Zero-point vibrational energy (Hartree): 0.150076
Internal energy at 0 K (Hartree): -401.982622
Internal energy at 298.15 K (Hartree): -401.974857
Enthalpy at 298.15 K (Hartree): -401.973913
Free energy at 298.15 K (Hartree): -402.015051
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1822.4875663891
Atomization energy at 298.15 K (kcal/mol): -1833.613300959
Atomization enthalpy at 298.15 K (kcal/mol): -1843.689212972
Atomization free energy at 298.15 K (kcal/mol): -1699.9595315401