Molecule SMILES: CCN1C2COC2C1=N
Rotational constants A, B, C (GHz): 2.34762, 1.56359, 1.15233
Dipole moment mu (Debye): 4.463
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1132.0628
Zero-point vibrational energy (Hartree): 0.159608
Internal energy at 0 K (Hartree): -419.16785
Internal energy at 298.15 K (Hartree): -419.159282
Enthalpy at 298.15 K (Hartree): -419.158338
Free energy at 298.15 K (Hartree): -419.201857
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1789.773012183
Atomization energy at 298.15 K (kcal/mol): -1801.2827822611
Atomization enthalpy at 298.15 K (kcal/mol): -1811.951690279
Atomization free energy at 298.15 K (kcal/mol): -1661.241598731