Molecule SMILES: CC1C2NC2COC1=N
Rotational constants A, B, C (GHz): 2.57251, 1.66274, 1.24059
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1052.9654
Zero-point vibrational energy (Hartree): 0.16176
Internal energy at 0 K (Hartree): -419.195573
Internal energy at 298.15 K (Hartree): -419.187557
Enthalpy at 298.15 K (Hartree): -419.186613
Free energy at 298.15 K (Hartree): -419.228129
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1807.1694441901
Atomization energy at 298.15 K (kcal/mol): -1819.0255992361
Atomization enthalpy at 298.15 K (kcal/mol): -1829.694507254
Atomization free energy at 298.15 K (kcal/mol): -1677.7275151791