Molecule SMILES: CCCCNC(=O)CO
Rotational constants A, B, C (GHz): 4.14748, 0.55455, 0.5423
Dipole moment mu (Debye): 4.1009
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 2148.5814
Zero-point vibrational energy (Hartree): 0.191856
Internal energy at 0 K (Hartree): -441.512862
Internal energy at 298.15 K (Hartree): -441.50124
Enthalpy at 298.15 K (Hartree): -441.500296
Free energy at 298.15 K (Hartree): -441.552808
Heat capacity at 298.15 K (cal/mol K): 39.227
Atomization energy at 0 K (kcal/mol): -2017.856845958
Atomization energy at 298.15 K (kcal/mol): -2030.1158617821
Atomization enthalpy at 298.15 K (kcal/mol): -2042.563757815
Atomization free energy at 298.15 K (kcal/mol): -1873.0478490461