Molecule SMILES: CC1CNC(=O)O1
Rotational constants A, B, C (GHz): 5.73693, 2.21815, 1.70552
Dipole moment mu (Debye): 4.9124
Isotropic polarizability alpha (Bohr^3): 53.69
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 720.3875
Zero-point vibrational energy (Hartree): 0.115126
Internal energy at 0 K (Hartree): -361.773017
Internal energy at 298.15 K (Hartree): -361.766571
Enthalpy at 298.15 K (Hartree): -361.765626
Free energy at 298.15 K (Hartree): -361.803395
Heat capacity at 298.15 K (cal/mol K): 23.489
Atomization energy at 0 K (kcal/mol): -1362.321411491
Atomization energy at 298.15 K (kcal/mol): -1370.718736929
Atomization enthalpy at 298.15 K (kcal/mol): -1378.423292431
Atomization free energy at 298.15 K (kcal/mol): -1269.875530593