Molecule SMILES: OCC1N=CNC1C=O
Rotational constants A, B, C (GHz): 2.55799, 1.35387, 1.01121
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1162.9203
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -455.154636
Internal energy at 298.15 K (Hartree): -455.146267
Enthalpy at 298.15 K (Hartree): -455.145323
Free energy at 298.15 K (Hartree): -455.188251
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1645.147875408
Atomization energy at 298.15 K (kcal/mol): -1655.0047867801
Atomization enthalpy at 298.15 K (kcal/mol): -1664.487702788
Atomization free energy at 298.15 K (kcal/mol): -1529.485416528