Molecule SMILES: CC(CO)C1C2CCN12
Rotational constants A, B, C (GHz): 2.95988, 1.05637, 0.9473
Dipole moment mu (Debye): 0.4971
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1349.7217
Zero-point vibrational energy (Hartree): 0.194068
Internal energy at 0 K (Hartree): -404.29416
Internal energy at 298.15 K (Hartree): -404.284682
Enthalpy at 298.15 K (Hartree): -404.283737
Free energy at 298.15 K (Hartree): -404.328676
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -2017.295225403
Atomization energy at 298.15 K (kcal/mol): -2030.900248032
Atomization enthalpy at 298.15 K (kcal/mol): -2043.347516556
Atomization free energy at 298.15 K (kcal/mol): -1869.334878293