Molecule SMILES: COC1C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.1881, 1.47467, 1.38435
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1060.6288
Zero-point vibrational energy (Hartree): 0.134904
Internal energy at 0 K (Hartree): -455.08671
Internal energy at 298.15 K (Hartree): -455.077878
Enthalpy at 298.15 K (Hartree): -455.076934
Free energy at 298.15 K (Hartree): -455.120392
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1602.523699074
Atomization energy at 298.15 K (kcal/mol): -1612.090073779
Atomization enthalpy at 298.15 K (kcal/mol): -1621.572989787
Atomization free energy at 298.15 K (kcal/mol): -1486.903283297