Molecule SMILES: CN=C1NC2C(N)C12O
Rotational constants A, B, C (GHz): 2.5144, 1.33041, 1.10908
Dipole moment mu (Debye): 2.3898
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1179.9985
Zero-point vibrational energy (Hartree): 0.146514
Internal energy at 0 K (Hartree): -435.201164
Internal energy at 298.15 K (Hartree): -435.19173
Enthalpy at 298.15 K (Hartree): -435.190786
Free energy at 298.15 K (Hartree): -435.235146
Heat capacity at 298.15 K (cal/mol K): 34.832
Atomization energy at 0 K (kcal/mol): -1662.073675665
Atomization energy at 298.15 K (kcal/mol): -1672.150842696
Atomization enthalpy at 298.15 K (kcal/mol): -1682.226754709
Atomization free energy at 298.15 K (kcal/mol): -1539.903948455