Molecule SMILES: CCC1NC(CC)C1=O
Rotational constants A, B, C (GHz): 2.41097, 1.02259, 0.79611
Dipole moment mu (Debye): 2.4636
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1545.9888
Zero-point vibrational energy (Hartree): 0.192699
Internal energy at 0 K (Hartree): -404.357036
Internal energy at 298.15 K (Hartree): -404.346806
Enthalpy at 298.15 K (Hartree): -404.345862
Free energy at 298.15 K (Hartree): -404.392979
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -2056.750481287
Atomization energy at 298.15 K (kcal/mol): -2069.8836171481
Atomization enthalpy at 298.15 K (kcal/mol): -2082.331513181
Atomization free energy at 298.15 K (kcal/mol): -1909.6855895201