Molecule SMILES: C1COC2C3NC3C2N1
Rotational constants A, B, C (GHz): 2.90516, 1.73604, 1.42228
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 967.6852
Zero-point vibrational energy (Hartree): 0.163494
Internal energy at 0 K (Hartree): -419.143047
Internal energy at 298.15 K (Hartree): -419.136058
Enthalpy at 298.15 K (Hartree): -419.135113
Free energy at 298.15 K (Hartree): -419.174338
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1774.2089064561
Atomization energy at 298.15 K (kcal/mol): -1786.7095132451
Atomization enthalpy at 298.15 K (kcal/mol): -1797.377793754
Atomization free energy at 298.15 K (kcal/mol): -1643.97317856