Molecule SMILES: CC1(CO)N=COC1=O
Rotational constants A, B, C (GHz): 1.99099, 1.69657, 1.60087
Dipole moment mu (Debye): 2.8512
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 975.7418
Zero-point vibrational energy (Hartree): 0.123685
Internal energy at 0 K (Hartree): -475.069089
Internal energy at 298.15 K (Hartree): -475.060617
Enthalpy at 298.15 K (Hartree): -475.059673
Free energy at 298.15 K (Hartree): -475.102163
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1603.7373014801
Atomization energy at 298.15 K (kcal/mol): -1612.641026681
Atomization enthalpy at 298.15 K (kcal/mol): -1621.530946684
Atomization free energy at 298.15 K (kcal/mol): -1494.4729243641