Molecule SMILES: CC12CNC(=O)C1O2
Rotational constants A, B, C (GHz): 4.38148, 1.7705, 1.47389
Dipole moment mu (Debye): 4.326
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 855.9428
Zero-point vibrational energy (Hartree): 0.119298
Internal energy at 0 K (Hartree): -399.825649
Internal energy at 298.15 K (Hartree): -399.818507
Enthalpy at 298.15 K (Hartree): -399.817563
Free energy at 298.15 K (Hartree): -399.856828
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1491.500414231
Atomization energy at 298.15 K (kcal/mol): -1500.350173658
Atomization enthalpy at 298.15 K (kcal/mol): -1508.647725165
Atomization free energy at 298.15 K (kcal/mol): -1390.430049637