Molecule SMILES: CCC1CN(CC)C1=O
Rotational constants A, B, C (GHz): 3.06419, 0.95534, 0.8467
Dipole moment mu (Debye): 3.4457
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1505.2905
Zero-point vibrational energy (Hartree): 0.193555
Internal energy at 0 K (Hartree): -404.385841
Internal energy at 298.15 K (Hartree): -404.375587
Enthalpy at 298.15 K (Hartree): -404.374643
Free energy at 298.15 K (Hartree): -404.421983
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -2074.8258780321
Atomization energy at 298.15 K (kcal/mol): -2087.9439536771
Atomization enthalpy at 298.15 K (kcal/mol): -2100.39184971
Atomization free energy at 298.15 K (kcal/mol): -1927.885860556