Molecule SMILES: CCC12CNC(=O)C1O2
Rotational constants A, B, C (GHz): 4.19679, 1.10709, 0.98211
Dipole moment mu (Debye): 4.3952
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1228.0833
Zero-point vibrational energy (Hartree): 0.147905
Internal energy at 0 K (Hartree): -439.113613
Internal energy at 298.15 K (Hartree): -439.105139
Enthalpy at 298.15 K (Hartree): -439.104195
Free energy at 298.15 K (Hartree): -439.146916
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1768.009745045
Atomization energy at 298.15 K (kcal/mol): -1778.6899482251
Atomization enthalpy at 298.15 K (kcal/mol): -1788.7658602381
Atomization free energy at 298.15 K (kcal/mol): -1645.77412939