Molecule SMILES: CCC1CC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.21887, 1.37663, 0.90866
Dipole moment mu (Debye): 6.007
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1280.9973
Zero-point vibrational energy (Hartree): 0.146335
Internal energy at 0 K (Hartree): -439.134633
Internal energy at 298.15 K (Hartree): -439.125479
Enthalpy at 298.15 K (Hartree): -439.124534
Free energy at 298.15 K (Hartree): -439.169178
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1781.1999842251
Atomization energy at 298.15 K (kcal/mol): -1791.453481285
Atomization enthalpy at 298.15 K (kcal/mol): -1801.528765789
Atomization free energy at 298.15 K (kcal/mol): -1659.7437347481