Molecule SMILES: OC1=C2CCN2C(=N)O1
Rotational constants A, B, C (GHz): 2.23051, 2.00995, 1.09132
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1044.9765
Zero-point vibrational energy (Hartree): 0.113484
Internal energy at 0 K (Hartree): -453.92213
Internal energy at 298.15 K (Hartree): -453.914508
Enthalpy at 298.15 K (Hartree): -453.913564
Free energy at 298.15 K (Hartree): -453.954266
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1499.590887768
Atomization energy at 298.15 K (kcal/mol): -1508.1394428751
Atomization enthalpy at 298.15 K (kcal/mol): -1516.4363668731
Atomization free energy at 298.15 K (kcal/mol): -1396.371304849