Molecule SMILES: CC(=O)C1CCNC1=O
Rotational constants A, B, C (GHz): 2.57709, 1.43718, 1.03291
Dipole moment mu (Debye): 3.516
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1169.3842
Zero-point vibrational energy (Hartree): 0.14819
Internal energy at 0 K (Hartree): -439.160052
Internal energy at 298.15 K (Hartree): -439.151305
Enthalpy at 298.15 K (Hartree): -439.150361
Free energy at 298.15 K (Hartree): -439.194021
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1797.1506354961
Atomization energy at 298.15 K (kcal/mol): -1807.659528719
Atomization enthalpy at 298.15 K (kcal/mol): -1817.735440732
Atomization free energy at 298.15 K (kcal/mol): -1675.3329408351