Molecule SMILES: CCCC(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.00406, 0.98872, 0.79566
Dipole moment mu (Debye): 3.8652
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1602.7706
Zero-point vibrational energy (Hartree): 0.215331
Internal energy at 0 K (Hartree): -405.586879
Internal energy at 298.15 K (Hartree): -405.575481
Enthalpy at 298.15 K (Hartree): -405.574537
Free energy at 298.15 K (Hartree): -405.624315
Heat capacity at 298.15 K (cal/mol K): 40.243
Atomization energy at 0 K (kcal/mol): -2200.63641246
Atomization energy at 298.15 K (kcal/mol): -2214.8137232971
Atomization enthalpy at 298.15 K (kcal/mol): -2228.44761134
Atomization free energy at 298.15 K (kcal/mol): -2041.1374298581