Molecule SMILES: CCN=C1COCO1
Rotational constants A, B, C (GHz): 6.15624, 1.11358, 0.99247
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1190.9532
Zero-point vibrational energy (Hartree): 0.142344
Internal energy at 0 K (Hartree): -401.008313
Internal energy at 298.15 K (Hartree): -401.000207
Enthalpy at 298.15 K (Hartree): -400.999263
Free energy at 298.15 K (Hartree): -401.042
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1605.781098293
Atomization energy at 298.15 K (kcal/mol): -1615.803044532
Atomization enthalpy at 298.15 K (kcal/mol): -1625.286588049
Atomization free energy at 298.15 K (kcal/mol): -1492.913564499