Molecule SMILES: CCC1(C)N(C)CC1=O
Rotational constants A, B, C (GHz): 2.10712, 1.46951, 1.11248
Dipole moment mu (Debye): 2.4833
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1233.9046
Zero-point vibrational energy (Hartree): 0.191359
Internal energy at 0 K (Hartree): -404.348858
Internal energy at 298.15 K (Hartree): -404.338602
Enthalpy at 298.15 K (Hartree): -404.337658
Free energy at 298.15 K (Hartree): -404.383569
Heat capacity at 298.15 K (cal/mol K): 37.983
Atomization energy at 0 K (kcal/mol): -2051.618712685
Atomization energy at 298.15 K (kcal/mol): -2064.735533312
Atomization enthalpy at 298.15 K (kcal/mol): -2077.183429345
Atomization free energy at 298.15 K (kcal/mol): -1903.7807298301