Molecule SMILES: CN=C1CN=C(N1)CO
Rotational constants A, B, C (GHz): 2.85293, 1.12986, 0.83712
Dipole moment mu (Debye): 2.4636
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1362.0806
Zero-point vibrational energy (Hartree): 0.147621
Internal energy at 0 K (Hartree): -435.28445
Internal energy at 298.15 K (Hartree): -435.275111
Enthalpy at 298.15 K (Hartree): -435.274167
Free energy at 298.15 K (Hartree): -435.319248
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1714.336390239
Atomization energy at 298.15 K (kcal/mol): -1724.473170625
Atomization enthalpy at 298.15 K (kcal/mol): -1734.549082638
Atomization free energy at 298.15 K (kcal/mol): -1592.678710373