Molecule SMILES: CCC(=O)C1=NCCO1
Rotational constants A, B, C (GHz): 4.22801, 0.97932, 0.81105
Dipole moment mu (Debye): 2.7474
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1421.0124
Zero-point vibrational energy (Hartree): 0.146902
Internal energy at 0 K (Hartree): -439.121629
Internal energy at 298.15 K (Hartree): -439.112375
Enthalpy at 298.15 K (Hartree): -439.111431
Free energy at 298.15 K (Hartree): -439.15734
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1773.039857189
Atomization energy at 298.15 K (kcal/mol): -1783.230603349
Atomization enthalpy at 298.15 K (kcal/mol): -1793.306515362
Atomization free energy at 298.15 K (kcal/mol): -1652.315283206