Molecule SMILES: CCCC(C)CC(N)=O
Rotational constants A, B, C (GHz): 4.003, 0.62021, 0.60039
Dipole moment mu (Debye): 3.2864
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1981.0624
Zero-point vibrational energy (Hartree): 0.21492
Internal energy at 0 K (Hartree): -405.602238
Internal energy at 298.15 K (Hartree): -405.590351
Enthalpy at 298.15 K (Hartree): -405.589406
Free energy at 298.15 K (Hartree): -405.641235
Heat capacity at 298.15 K (cal/mol K): 41.509
Atomization energy at 0 K (kcal/mol): -2210.2743231911
Atomization energy at 298.15 K (kcal/mol): -2224.1447821271
Atomization enthalpy at 298.15 K (kcal/mol): -2237.778042661
Atomization free energy at 298.15 K (kcal/mol): -2051.7548821381