Molecule SMILES: CCCC(NC=O)C=O
Rotational constants A, B, C (GHz): 1.80679, 1.15944, 0.76519
Dipole moment mu (Debye): 2.068
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1514.1251
Zero-point vibrational energy (Hartree): 0.168774
Internal energy at 0 K (Hartree): -440.328607
Internal energy at 298.15 K (Hartree): -440.318251
Enthalpy at 298.15 K (Hartree): -440.317306
Free energy at 298.15 K (Hartree): -440.365086
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1902.577795077
Atomization energy at 298.15 K (kcal/mol): -1913.854131807
Atomization enthalpy at 298.15 K (kcal/mol): -1925.115408321
Atomization free energy at 298.15 K (kcal/mol): -1768.9641862341