Molecule SMILES: CCCCNC(=O)C=O
Rotational constants A, B, C (GHz): 5.19772, 0.53657, 0.52744
Dipole moment mu (Debye): 5.4028
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 2130.1152
Zero-point vibrational energy (Hartree): 0.168432
Internal energy at 0 K (Hartree): -440.322556
Internal energy at 298.15 K (Hartree): -440.311836
Enthalpy at 298.15 K (Hartree): -440.310891
Free energy at 298.15 K (Hartree): -440.360732
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1898.7807381181
Atomization energy at 298.15 K (kcal/mol): -1909.8286615721
Atomization enthalpy at 298.15 K (kcal/mol): -1921.0899380861
Atomization free energy at 298.15 K (kcal/mol): -1766.232012048