Molecule SMILES: CC(O)C1NC1C1CC1
Rotational constants A, B, C (GHz): 2.6421, 1.13825, 0.89811
Dipole moment mu (Debye): 2.1873
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1380.9597
Zero-point vibrational energy (Hartree): 0.193533
Internal energy at 0 K (Hartree): -404.30419
Internal energy at 298.15 K (Hartree): -404.29439
Enthalpy at 298.15 K (Hartree): -404.293446
Free energy at 298.15 K (Hartree): -404.339355
Heat capacity at 298.15 K (cal/mol K): 36.826
Atomization energy at 0 K (kcal/mol): -2023.589140673
Atomization energy at 298.15 K (kcal/mol): -2036.992105404
Atomization enthalpy at 298.15 K (kcal/mol): -2049.440001437
Atomization free energy at 298.15 K (kcal/mol): -1876.036046904