Molecule SMILES: CN=C1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.95488, 1.28256, 1.21591
Dipole moment mu (Debye): 2.0124
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1077.1669
Zero-point vibrational energy (Hartree): 0.136337
Internal energy at 0 K (Hartree): -417.931633
Internal energy at 298.15 K (Hartree): -417.923982
Enthalpy at 298.15 K (Hartree): -417.923038
Free energy at 298.15 K (Hartree): -417.96417
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1641.887338644
Atomization energy at 298.15 K (kcal/mol): -1652.195428987
Atomization enthalpy at 298.15 K (kcal/mol): -1661.678344995
Atomization free energy at 298.15 K (kcal/mol): -1525.804448734