Molecule SMILES: OC1CNC(=O)C1
Rotational constants A, B, C (GHz): 4.95313, 2.2523, 1.85288
Dipole moment mu (Debye): 4.9008
Isotropic polarizability alpha (Bohr^3): 53.8
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 692.3753
Zero-point vibrational energy (Hartree): 0.114863
Internal energy at 0 K (Hartree): -361.755551
Internal energy at 298.15 K (Hartree): -361.749005
Enthalpy at 298.15 K (Hartree): -361.748061
Free energy at 298.15 K (Hartree): -361.786087
Heat capacity at 298.15 K (cal/mol K): 24.175
Atomization energy at 0 K (kcal/mol): -1351.361339297
Atomization energy at 298.15 K (kcal/mol): -1359.695913835
Atomization enthalpy at 298.15 K (kcal/mol): -1367.401096846
Atomization free energy at 298.15 K (kcal/mol): -1259.014604821