Molecule SMILES: CN=C1OC(O)=CN=C1
Rotational constants A, B, C (GHz): 2.78958, 1.46978, 0.96841
Dipole moment mu (Debye): 3.1711
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1152.8331
Zero-point vibrational energy (Hartree): 0.112031
Internal energy at 0 K (Hartree): -453.964778
Internal energy at 298.15 K (Hartree): -453.956537
Enthalpy at 298.15 K (Hartree): -453.955593
Free energy at 298.15 K (Hartree): -453.99806
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1526.3528916001
Atomization energy at 298.15 K (kcal/mol): -1534.513018636
Atomization enthalpy at 298.15 K (kcal/mol): -1542.809942634
Atomization free energy at 298.15 K (kcal/mol): -1423.852433995