Molecule SMILES: C1C=C2CN=CN2C1=O
Rotational constants A, B, C (GHz): 3.23247, 1.69736, 1.12841
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1007.141
Zero-point vibrational energy (Hartree): 0.115128
Internal energy at 0 K (Hartree): -416.862952
Internal energy at 298.15 K (Hartree): -416.856146
Enthalpy at 298.15 K (Hartree): -416.855202
Free energy at 298.15 K (Hartree): -416.894308
Heat capacity at 298.15 K (cal/mol K): 26.162
Atomization energy at 0 K (kcal/mol): -1599.1320129291
Atomization energy at 298.15 K (kcal/mol): -1608.1932428891
Atomization enthalpy at 298.15 K (kcal/mol): -1616.490166887
Atomization free energy at 298.15 K (kcal/mol): -1495.6789966621