Molecule SMILES: C1C=C(COC=N1)CO
Rotational constants A, B, C (GHz): 3.14659, 1.16933, 0.9256
Dipole moment mu (Debye): 3.2397
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1255.7691
Zero-point vibrational energy (Hartree): 0.148063
Internal energy at 0 K (Hartree): -439.072244
Internal energy at 298.15 K (Hartree): -439.06347
Enthalpy at 298.15 K (Hartree): -439.062525
Free energy at 298.15 K (Hartree): -439.106279
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1742.0503252241
Atomization energy at 298.15 K (kcal/mol): -1752.5422757041
Atomization enthalpy at 298.15 K (kcal/mol): -1762.617560208
Atomization free energy at 298.15 K (kcal/mol): -1620.2740461571