Molecule SMILES: CC1C2(O)C3NC2C13O
Rotational constants A, B, C (GHz): 2.16695, 2.02541, 1.25885
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1017.8169
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -438.987264
Internal energy at 298.15 K (Hartree): -438.978933
Enthalpy at 298.15 K (Hartree): -438.977989
Free energy at 298.15 K (Hartree): -439.019483
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1688.724610404
Atomization energy at 298.15 K (kcal/mol): -1699.494547371
Atomization enthalpy at 298.15 K (kcal/mol): -1709.570459384
Atomization free energy at 298.15 K (kcal/mol): -1565.808774993