Molecule SMILES: CCCC(CC)NC=O
Rotational constants A, B, C (GHz): 1.94789, 0.98443, 0.7205
Dipole moment mu (Debye): 3.5276
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1692.7312
Zero-point vibrational energy (Hartree): 0.215612
Internal energy at 0 K (Hartree): -405.592717
Internal energy at 298.15 K (Hartree): -405.581225
Enthalpy at 298.15 K (Hartree): -405.58028
Free energy at 298.15 K (Hartree): -405.631357
Heat capacity at 298.15 K (cal/mol K): 40.178
Atomization energy at 0 K (kcal/mol): -2204.2998100021
Atomization energy at 298.15 K (kcal/mol): -2218.4181349931
Atomization enthalpy at 298.15 K (kcal/mol): -2232.051395527
Atomization free energy at 298.15 K (kcal/mol): -2045.5563482361