Molecule SMILES: CCC1NC1CC(C)=O
Rotational constants A, B, C (GHz): 4.02145, 0.70636, 0.64734
Dipole moment mu (Debye): 2.0714
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1814.473
Zero-point vibrational energy (Hartree): 0.191727
Internal energy at 0 K (Hartree): -404.352356
Internal energy at 298.15 K (Hartree): -404.341648
Enthalpy at 298.15 K (Hartree): -404.340704
Free energy at 298.15 K (Hartree): -404.389924
Heat capacity at 298.15 K (cal/mol K): 37.699
Atomization energy at 0 K (kcal/mol): -2053.813739167
Atomization energy at 298.15 K (kcal/mol): -2066.6469257261
Atomization enthalpy at 298.15 K (kcal/mol): -2079.094821759
Atomization free energy at 298.15 K (kcal/mol): -1907.768549525