Molecule SMILES: CC1(O)C2C3CN2C13
Rotational constants A, B, C (GHz): 4.56404, 1.95413, 1.65532
Dipole moment mu (Debye): 2.0915
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 816.0035
Zero-point vibrational energy (Hartree): 0.142243
Internal energy at 0 K (Hartree): -363.763665
Internal energy at 298.15 K (Hartree): -363.756918
Enthalpy at 298.15 K (Hartree): -363.755974
Free energy at 298.15 K (Hartree): -363.794027
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1588.9381292241
Atomization energy at 298.15 K (kcal/mol): -1599.813487703
Atomization enthalpy at 298.15 K (kcal/mol): -1609.29703122
Atomization free energy at 298.15 K (kcal/mol): -1474.240151677