Molecule SMILES: CCCNC(=O)NC=O
Rotational constants A, B, C (GHz): 6.18196, 0.60051, 0.56715
Dipole moment mu (Debye): 6.5098
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1954.7145
Zero-point vibrational energy (Hartree): 0.157674
Internal energy at 0 K (Hartree): -456.406678
Internal energy at 298.15 K (Hartree): -456.395994
Enthalpy at 298.15 K (Hartree): -456.39505
Free energy at 298.15 K (Hartree): -456.445441
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -1802.963878872
Atomization energy at 298.15 K (kcal/mol): -1813.145212397
Atomization enthalpy at 298.15 K (kcal/mol): -1823.8141204151
Atomization free energy at 298.15 K (kcal/mol): -1677.160874552