Molecule SMILES: COC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 4.38613, 1.06004, 0.97034
Dipole moment mu (Debye): 1.2637
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1259.5199
Zero-point vibrational energy (Hartree): 0.148066
Internal energy at 0 K (Hartree): -439.025711
Internal energy at 298.15 K (Hartree): -439.017416
Enthalpy at 298.15 K (Hartree): -439.016472
Free energy at 298.15 K (Hartree): -439.059975
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1712.8504489271
Atomization energy at 298.15 K (kcal/mol): -1723.6429762181
Atomization enthalpy at 298.15 K (kcal/mol): -1733.718888231
Atomization free energy at 298.15 K (kcal/mol): -1591.2178694211