Molecule SMILES: OCC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.02972, 1.25204, 0.89084
Dipole moment mu (Debye): 5.0791
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1223.6366
Zero-point vibrational energy (Hartree): 0.112203
Internal energy at 0 K (Hartree): -453.918059
Internal energy at 298.15 K (Hartree): -453.909895
Enthalpy at 298.15 K (Hartree): -453.908951
Free energy at 298.15 K (Hartree): -453.951325
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1497.0362986291
Atomization energy at 298.15 K (kcal/mol): -1505.244743858
Atomization enthalpy at 298.15 K (kcal/mol): -1513.541667856
Atomization free energy at 298.15 K (kcal/mol): -1394.5258008801