Molecule SMILES: CC1CNC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.84923, 1.33053, 0.95781
Dipole moment mu (Debye): 4.2653
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1205.8579
Zero-point vibrational energy (Hartree): 0.147954
Internal energy at 0 K (Hartree): -439.155655
Internal energy at 298.15 K (Hartree): -439.146978
Enthalpy at 298.15 K (Hartree): -439.146034
Free energy at 298.15 K (Hartree): -439.189578
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1794.3914784231
Atomization energy at 298.15 K (kcal/mol): -1804.944297276
Atomization enthalpy at 298.15 K (kcal/mol): -1815.020209289
Atomization free energy at 298.15 K (kcal/mol): -1672.544918348