Molecule SMILES: OC1C2CN2C(=N)C1=O
Rotational constants A, B, C (GHz): 2.35074, 1.98431, 1.20939
Dipole moment mu (Debye): 2.3841
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 980.406
Zero-point vibrational energy (Hartree): 0.113072
Internal energy at 0 K (Hartree): -453.928345
Internal energy at 298.15 K (Hartree): -453.920697
Enthalpy at 298.15 K (Hartree): -453.919753
Free energy at 298.15 K (Hartree): -453.960894
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1503.490856203
Atomization energy at 298.15 K (kcal/mol): -1512.023096076
Atomization enthalpy at 298.15 K (kcal/mol): -1520.320020074
Atomization free energy at 298.15 K (kcal/mol): -1400.530434501