Molecule SMILES: OCC1=CC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.60924, 1.10558, 0.85083
Dipole moment mu (Debye): 6.1881
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1270.3603
Zero-point vibrational energy (Hartree): 0.112173
Internal energy at 0 K (Hartree): -453.97816
Internal energy at 298.15 K (Hartree): -453.969276
Enthalpy at 298.15 K (Hartree): -453.968332
Free energy at 298.15 K (Hartree): -454.01492
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1534.7502170381
Atomization energy at 298.15 K (kcal/mol): -1542.5068557871
Atomization enthalpy at 298.15 K (kcal/mol): -1550.803779785
Atomization free energy at 298.15 K (kcal/mol): -1434.432235735