Molecule SMILES: CN=C1NC=NCC1O
Rotational constants A, B, C (GHz): 2.46778, 1.54545, 0.99263
Dipole moment mu (Debye): 4.1185
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1177.2119
Zero-point vibrational energy (Hartree): 0.148827
Internal energy at 0 K (Hartree): -435.285509
Internal energy at 298.15 K (Hartree): -435.276823
Enthalpy at 298.15 K (Hartree): -435.275879
Free energy at 298.15 K (Hartree): -435.318915
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1715.00092227
Atomization energy at 298.15 K (kcal/mol): -1725.547466033
Atomization enthalpy at 298.15 K (kcal/mol): -1735.623378046
Atomization free energy at 298.15 K (kcal/mol): -1592.469749876