Molecule SMILES: CC12CNC(=O)CC1O2
Rotational constants A, B, C (GHz): 3.58196, 1.30347, 1.08576
Dipole moment mu (Debye): 4.4022
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1128.1697
Zero-point vibrational energy (Hartree): 0.148418
Internal energy at 0 K (Hartree): -439.121852
Internal energy at 298.15 K (Hartree): -439.113612
Enthalpy at 298.15 K (Hartree): -439.112668
Free energy at 298.15 K (Hartree): -439.15471
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1773.179791696
Atomization energy at 298.15 K (kcal/mol): -1784.006831982
Atomization enthalpy at 298.15 K (kcal/mol): -1794.082743995
Atomization free energy at 298.15 K (kcal/mol): -1650.664934536