Molecule SMILES: CC(C)CCCNC=O
Rotational constants A, B, C (GHz): 3.98231, 0.5328, 0.51183
Dipole moment mu (Debye): 3.734
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 2239.0651
Zero-point vibrational energy (Hartree): 0.215874
Internal energy at 0 K (Hartree): -405.589995
Internal energy at 298.15 K (Hartree): -405.578598
Enthalpy at 298.15 K (Hartree): -405.577653
Free energy at 298.15 K (Hartree): -405.628966
Heat capacity at 298.15 K (cal/mol K): 39.959
Atomization energy at 0 K (kcal/mol): -2202.5917305041
Atomization energy at 298.15 K (kcal/mol): -2216.7696688501
Atomization enthalpy at 298.15 K (kcal/mol): -2230.402929384
Atomization free energy at 298.15 K (kcal/mol): -2044.0559742171