Molecule SMILES: CC1N=COCCC1=O
Rotational constants A, B, C (GHz): 2.34709, 1.6216, 1.16522
Dipole moment mu (Debye): 2.2092
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1086.0354
Zero-point vibrational energy (Hartree): 0.148085
Internal energy at 0 K (Hartree): -439.107725
Internal energy at 298.15 K (Hartree): -439.099251
Enthalpy at 298.15 K (Hartree): -439.098307
Free energy at 298.15 K (Hartree): -439.141328
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1764.3149720531
Atomization energy at 298.15 K (kcal/mol): -1774.995175233
Atomization enthalpy at 298.15 K (kcal/mol): -1785.071087246
Atomization free energy at 298.15 K (kcal/mol): -1642.267609098