Molecule SMILES: CN=C1OC(C)C(N)=C1
Rotational constants A, B, C (GHz): 3.30326, 1.14229, 0.89247
Dipole moment mu (Debye): 4.8085
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1329.8025
Zero-point vibrational energy (Hartree): 0.158858
Internal energy at 0 K (Hartree): -419.239688
Internal energy at 298.15 K (Hartree): -419.230145
Enthalpy at 298.15 K (Hartree): -419.229201
Free energy at 298.15 K (Hartree): -419.274636
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1834.852003725
Atomization energy at 298.15 K (kcal/mol): -1845.749952528
Atomization enthalpy at 298.15 K (kcal/mol): -1856.418860546
Atomization free energy at 298.15 K (kcal/mol): -1706.911076242