Molecule SMILES: OC1C(NC11CC1)C=O
Rotational constants A, B, C (GHz): 2.66025, 1.29949, 1.01546
Dipole moment mu (Debye): 1.6522
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1192.5042
Zero-point vibrational energy (Hartree): 0.146396
Internal energy at 0 K (Hartree): -439.048563
Internal energy at 298.15 K (Hartree): -439.039833
Enthalpy at 298.15 K (Hartree): -439.038889
Free energy at 298.15 K (Hartree): -439.082515
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1727.190284595
Atomization energy at 298.15 K (kcal/mol): -1737.7098454711
Atomization enthalpy at 298.15 K (kcal/mol): -1747.785757484
Atomization free energy at 298.15 K (kcal/mol): -1605.361922281