Molecule SMILES: COC1=NC2C3CN1C23
Rotational constants A, B, C (GHz): 4.18869, 1.42096, 1.25588
Dipole moment mu (Debye): 1.0934
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1021.1734
Zero-point vibrational energy (Hartree): 0.138012
Internal energy at 0 K (Hartree): -417.95403
Internal energy at 298.15 K (Hartree): -417.946936
Enthalpy at 298.15 K (Hartree): -417.945992
Free energy at 298.15 K (Hartree): -417.98558
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1655.941657717
Atomization energy at 298.15 K (kcal/mol): -1666.599270573
Atomization enthalpy at 298.15 K (kcal/mol): -1676.082186581
Atomization free energy at 298.15 K (kcal/mol): -1539.2394164241