Molecule SMILES: CCCC1NC1C=O
Rotational constants A, B, C (GHz): 4.39395, 0.9189, 0.81377
Dipole moment mu (Debye): 3.2679
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1425.7567
Zero-point vibrational energy (Hartree): 0.164228
Internal energy at 0 K (Hartree): -365.05175
Internal energy at 298.15 K (Hartree): -365.042731
Enthalpy at 298.15 K (Hartree): -365.041787
Free energy at 298.15 K (Hartree): -365.086207
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1769.3714395751
Atomization energy at 298.15 K (kcal/mol): -1780.598203094
Atomization enthalpy at 298.15 K (kcal/mol): -1791.267738621
Atomization free energy at 298.15 K (kcal/mol): -1643.8721496111