Molecule SMILES: CC12C3C(O)C1(O)CN23
Rotational constants A, B, C (GHz): 2.22663, 1.69976, 1.60243
Dipole moment mu (Debye): 1.6532
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 977.1426
Zero-point vibrational energy (Hartree): 0.147011
Internal energy at 0 K (Hartree): -439.018067
Internal energy at 298.15 K (Hartree): -439.009859
Enthalpy at 298.15 K (Hartree): -439.008915
Free energy at 298.15 K (Hartree): -439.050256
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1708.053770131
Atomization energy at 298.15 K (kcal/mol): -1718.900890705
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9768027181
Atomization free energy at 298.15 K (kcal/mol): -1585.11910945