Molecule SMILES: CC12NC3C1NC2C3O
Rotational constants A, B, C (GHz): 3.23577, 1.61578, 1.40052
Dipole moment mu (Debye): 3.6302
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 980.8972
Zero-point vibrational energy (Hartree): 0.162082
Internal energy at 0 K (Hartree): -419.141804
Internal energy at 298.15 K (Hartree): -419.134656
Enthalpy at 298.15 K (Hartree): -419.133712
Free energy at 298.15 K (Hartree): -419.172851
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1773.428912769
Atomization energy at 298.15 K (kcal/mol): -1785.829745627
Atomization enthalpy at 298.15 K (kcal/mol): -1796.498653645
Atomization free energy at 298.15 K (kcal/mol): -1643.040072677