Molecule SMILES: N=COCC1=NC=CO1
Rotational constants A, B, C (GHz): 3.95777, 0.9576, 0.90179
Dipole moment mu (Debye): 3.1791
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1295.6911
Zero-point vibrational energy (Hartree): 0.113482
Internal energy at 0 K (Hartree): -453.96376
Internal energy at 298.15 K (Hartree): -453.955714
Enthalpy at 298.15 K (Hartree): -453.954769
Free energy at 298.15 K (Hartree): -453.998384
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1525.714087438
Atomization energy at 298.15 K (kcal/mol): -1533.996578729
Atomization enthalpy at 298.15 K (kcal/mol): -1542.292875218
Atomization free energy at 298.15 K (kcal/mol): -1424.055746911