Molecule SMILES: CC12NC1CCOC2=N
Rotational constants A, B, C (GHz): 2.25586, 1.91997, 1.23739
Dipole moment mu (Debye): 3.3851
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1053.0421
Zero-point vibrational energy (Hartree): 0.161226
Internal energy at 0 K (Hartree): -419.203656
Internal energy at 298.15 K (Hartree): -419.195538
Enthalpy at 298.15 K (Hartree): -419.194594
Free energy at 298.15 K (Hartree): -419.236217
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1812.2415994371
Atomization energy at 298.15 K (kcal/mol): -1824.0337485651
Atomization enthalpy at 298.15 K (kcal/mol): -1834.702656583
Atomization free energy at 298.15 K (kcal/mol): -1682.802807971