Molecule SMILES: OC1C(=O)NC11CCC1
Rotational constants A, B, C (GHz): 3.20806, 1.2854, 1.08496
Dipole moment mu (Debye): 2.8643
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1140.7008
Zero-point vibrational energy (Hartree): 0.147322
Internal energy at 0 K (Hartree): -439.09205
Internal energy at 298.15 K (Hartree): -439.083396
Enthalpy at 298.15 K (Hartree): -439.082452
Free energy at 298.15 K (Hartree): -439.125598
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1754.478768478
Atomization energy at 298.15 K (kcal/mol): -1765.046020038
Atomization enthalpy at 298.15 K (kcal/mol): -1775.121932051
Atomization free energy at 298.15 K (kcal/mol): -1632.396892528