Molecule SMILES: CNC1=NC2(C)CC2O1
Rotational constants A, B, C (GHz): 4.08402, 1.12989, 1.00367
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1253.8634
Zero-point vibrational energy (Hartree): 0.159543
Internal energy at 0 K (Hartree): -419.214689
Internal energy at 298.15 K (Hartree): -419.205881
Enthalpy at 298.15 K (Hartree): -419.204937
Free energy at 298.15 K (Hartree): -419.248052
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1819.164906234
Atomization energy at 298.15 K (kcal/mol): -1830.524074152
Atomization enthalpy at 298.15 K (kcal/mol): -1841.19298217
Atomization free energy at 298.15 K (kcal/mol): -1690.229376986