Molecule SMILES: CCC(OC=N)C=O
Rotational constants A, B, C (GHz): 2.45023, 1.61913, 1.03095
Dipole moment mu (Debye): 4.2403
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1136.644
Zero-point vibrational energy (Hartree): 0.139306
Internal energy at 0 K (Hartree): -401.004769
Internal energy at 298.15 K (Hartree): -400.995615
Enthalpy at 298.15 K (Hartree): -400.99467
Free energy at 298.15 K (Hartree): -401.039231
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1603.5572063971
Atomization energy at 298.15 K (kcal/mol): -1612.921523204
Atomization enthalpy at 298.15 K (kcal/mol): -1622.404439212
Atomization free energy at 298.15 K (kcal/mol): -1491.175992078