Molecule SMILES: O=CNC1=NC2CC2C1
Rotational constants A, B, C (GHz): 4.27434, 1.07943, 0.92912
Dipole moment mu (Debye): 5.1129
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1245.1731
Zero-point vibrational energy (Hartree): 0.137443
Internal energy at 0 K (Hartree): -418.030557
Internal energy at 298.15 K (Hartree): -418.022795
Enthalpy at 298.15 K (Hartree): -418.021851
Free energy at 298.15 K (Hartree): -418.063479
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1703.96303896
Atomization energy at 298.15 K (kcal/mol): -1714.201475804
Atomization enthalpy at 298.15 K (kcal/mol): -1723.684391812
Atomization free energy at 298.15 K (kcal/mol): -1588.121740015