Molecule SMILES: CCCC(=O)NC=O
Rotational constants A, B, C (GHz): 7.34586, 0.85543, 0.77717
Dipole moment mu (Debye): 5.5027
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1439.6459
Zero-point vibrational energy (Hartree): 0.140323
Internal energy at 0 K (Hartree): -401.057572
Internal energy at 298.15 K (Hartree): -401.048312
Enthalpy at 298.15 K (Hartree): -401.047368
Free energy at 298.15 K (Hartree): -401.092956
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1636.6915641241
Atomization energy at 298.15 K (kcal/mol): -1645.989364977
Atomization enthalpy at 298.15 K (kcal/mol): -1655.472908494
Atomization free energy at 298.15 K (kcal/mol): -1524.8889131031