Molecule SMILES: CC1C2N3C1C(O)C23C
Rotational constants A, B, C (GHz): 2.65326, 1.56656, 1.2019
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1113.3739
Zero-point vibrational energy (Hartree): 0.170455
Internal energy at 0 K (Hartree): -403.099692
Internal energy at 298.15 K (Hartree): -403.090998
Enthalpy at 298.15 K (Hartree): -403.090054
Free energy at 298.15 K (Hartree): -403.132397
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1895.607425105
Atomization energy at 298.15 K (kcal/mol): -1907.9273093021
Atomization enthalpy at 298.15 K (kcal/mol): -1919.189213325
Atomization free energy at 298.15 K (kcal/mol): -1759.8816209681