Molecule SMILES: COC1=NC2C(C)C2N1
Rotational constants A, B, C (GHz): 3.27629, 1.22701, 1.16769
Dipole moment mu (Debye): 1.5235
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1161.056
Zero-point vibrational energy (Hartree): 0.160061
Internal energy at 0 K (Hartree): -419.206239
Internal energy at 298.15 K (Hartree): -419.197425
Enthalpy at 298.15 K (Hartree): -419.196481
Free energy at 298.15 K (Hartree): -419.239874
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1813.862455184
Atomization energy at 298.15 K (kcal/mol): -1825.217858048
Atomization enthalpy at 298.15 K (kcal/mol): -1835.886766066
Atomization free energy at 298.15 K (kcal/mol): -1685.097608384