Molecule SMILES: CC12C3N1CC2OC3=O
Rotational constants A, B, C (GHz): 3.02331, 1.60101, 1.44602
Dipole moment mu (Debye): 4.1613
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 952.9239
Zero-point vibrational energy (Hartree): 0.125382
Internal energy at 0 K (Hartree): -437.881563
Internal energy at 298.15 K (Hartree): -437.87451
Enthalpy at 298.15 K (Hartree): -437.873566
Free energy at 298.15 K (Hartree): -437.912915
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1622.7389015091
Atomization energy at 298.15 K (kcal/mol): -1632.53368949
Atomization enthalpy at 298.15 K (kcal/mol): -1641.423609493
Atomization free energy at 298.15 K (kcal/mol): -1512.649977567