Molecule SMILES: COC1C2NC1C=C2
Rotational constants A, B, C (GHz): 4.76735, 1.57947, 1.53131
Dipole moment mu (Debye): 2.0064
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 896.9975
Zero-point vibrational energy (Hartree): 0.143403
Internal energy at 0 K (Hartree): -363.792857
Internal energy at 298.15 K (Hartree): -363.785903
Enthalpy at 298.15 K (Hartree): -363.784959
Free energy at 298.15 K (Hartree): -363.82411
Heat capacity at 298.15 K (cal/mol K): 26.798
Atomization energy at 0 K (kcal/mol): -1607.2563719521
Atomization energy at 298.15 K (kcal/mol): -1618.001836068
Atomization enthalpy at 298.15 K (kcal/mol): -1627.485379585
Atomization free energy at 298.15 K (kcal/mol): -1493.117504924