Molecule SMILES: CC12NC1C1OCC1=C2
Rotational constants A, B, C (GHz): 4.04724, 1.37819, 1.20443
Dipole moment mu (Debye): 2.5531
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1062.6569
Zero-point vibrational energy (Hartree): 0.14861
Internal energy at 0 K (Hartree): -401.879719
Internal energy at 298.15 K (Hartree): -401.872277
Enthalpy at 298.15 K (Hartree): -401.871333
Free energy at 298.15 K (Hartree): -401.911265
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1757.915007762
Atomization energy at 298.15 K (kcal/mol): -1769.243427739
Atomization enthalpy at 298.15 K (kcal/mol): -1779.319339752
Atomization free energy at 298.15 K (kcal/mol): -1634.832882466