Molecule SMILES: CCCCC(C)NC=O
Rotational constants A, B, C (GHz): 2.25228, 0.76593, 0.61896
Dipole moment mu (Debye): 3.6072
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1908.5904
Zero-point vibrational energy (Hartree): 0.215597
Internal energy at 0 K (Hartree): -405.593094
Internal energy at 298.15 K (Hartree): -405.581646
Enthalpy at 298.15 K (Hartree): -405.580702
Free energy at 298.15 K (Hartree): -405.631779
Heat capacity at 298.15 K (cal/mol K): 40.133
Atomization energy at 0 K (kcal/mol): -2204.5363808951
Atomization energy at 298.15 K (kcal/mol): -2218.6823162821
Atomization enthalpy at 298.15 K (kcal/mol): -2232.316204325
Atomization free energy at 298.15 K (kcal/mol): -2045.8211570341