Molecule SMILES: O=CNC1CC2NC2C1
Rotational constants A, B, C (GHz): 3.86817, 1.03103, 1.02658
Dipole moment mu (Debye): 5.1155
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1233.7163
Zero-point vibrational energy (Hartree): 0.162267
Internal energy at 0 K (Hartree): -419.225854
Internal energy at 298.15 K (Hartree): -419.217985
Enthalpy at 298.15 K (Hartree): -419.21704
Free energy at 298.15 K (Hartree): -419.258926
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1826.1710442191
Atomization energy at 298.15 K (kcal/mol): -1838.119443088
Atomization enthalpy at 298.15 K (kcal/mol): -1848.787723597
Atomization free energy at 298.15 K (kcal/mol): -1697.052909852