Molecule SMILES: C1C2CN1C1=C2N=CO1
Rotational constants A, B, C (GHz): 4.21988, 1.6636, 1.43927
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 886.4413
Zero-point vibrational energy (Hartree): 0.116215
Internal energy at 0 K (Hartree): -416.737221
Internal energy at 298.15 K (Hartree): -416.731258
Enthalpy at 298.15 K (Hartree): -416.730314
Free energy at 298.15 K (Hartree): -416.768047
Heat capacity at 298.15 K (cal/mol K): 23.966
Atomization energy at 0 K (kcal/mol): -1520.23467885
Atomization energy at 298.15 K (kcal/mol): -1529.8248988971
Atomization enthalpy at 298.15 K (kcal/mol): -1538.121822895
Atomization free energy at 298.15 K (kcal/mol): -1416.4490828131