Molecule SMILES: CC1CN(C=N)C(=N)O1
Rotational constants A, B, C (GHz): 2.62719, 1.37489, 0.93543
Dipole moment mu (Debye): 2.3757
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1242.0511
Zero-point vibrational energy (Hartree): 0.149181
Internal energy at 0 K (Hartree): -435.305116
Internal energy at 298.15 K (Hartree): -435.296491
Enthalpy at 298.15 K (Hartree): -435.295547
Free energy at 298.15 K (Hartree): -435.338816
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1727.304491233
Atomization energy at 298.15 K (kcal/mol): -1737.889313045
Atomization enthalpy at 298.15 K (kcal/mol): -1747.965225058
Atomization free energy at 298.15 K (kcal/mol): -1604.957806485