Molecule SMILES: CCCCCN(C)C=O
Rotational constants A, B, C (GHz): 4.94405, 0.50098, 0.48292
Dipole moment mu (Debye): 4.0018
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 2351.3124
Zero-point vibrational energy (Hartree): 0.215841
Internal energy at 0 K (Hartree): -405.585906
Internal energy at 298.15 K (Hartree): -405.574469
Enthalpy at 298.15 K (Hartree): -405.573525
Free energy at 298.15 K (Hartree): -405.624149
Heat capacity at 298.15 K (cal/mol K): 39.488
Atomization energy at 0 K (kcal/mol): -2200.0258462031
Atomization energy at 298.15 K (kcal/mol): -2214.1786841891
Atomization enthalpy at 298.15 K (kcal/mol): -2227.812572232
Atomization free energy at 298.15 K (kcal/mol): -2041.0332633641