Molecule SMILES: O=C1OC2CN=COC12
Rotational constants A, B, C (GHz): 2.95348, 1.70779, 1.3434
Dipole moment mu (Debye): 3.7171
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 925.6256
Zero-point vibrational energy (Hartree): 0.102928
Internal energy at 0 K (Hartree): -473.847512
Internal energy at 298.15 K (Hartree): -473.840706
Enthalpy at 298.15 K (Hartree): -473.839762
Free energy at 298.15 K (Hartree): -473.879387
Heat capacity at 298.15 K (cal/mol K): 25.144
Atomization energy at 0 K (kcal/mol): -1465.038359701
Atomization energy at 298.15 K (kcal/mol): -1473.2104094081
Atomization enthalpy at 298.15 K (kcal/mol): -1480.914337401
Atomization free energy at 298.15 K (kcal/mol): -1368.392561066