Molecule SMILES: OC1CNC1=NC1CC1
Rotational constants A, B, C (GHz): 3.77667, 0.89944, 0.7932
Dipole moment mu (Debye): 2.2398
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1479.655
Zero-point vibrational energy (Hartree): 0.15892
Internal energy at 0 K (Hartree): -419.172913
Internal energy at 298.15 K (Hartree): -419.163737
Enthalpy at 298.15 K (Hartree): -419.162792
Free energy at 298.15 K (Hartree): -419.207932
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1792.95009025
Atomization energy at 298.15 K (kcal/mol): -1804.0783348561
Atomization enthalpy at 298.15 K (kcal/mol): -1814.7466153651
Atomization free energy at 298.15 K (kcal/mol): -1665.0537159061