Molecule SMILES: CC12CN1C1CC2(O)C1
Rotational constants A, B, C (GHz): 2.24879, 2.0996, 1.53016
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 962.7589
Zero-point vibrational energy (Hartree): 0.171832
Internal energy at 0 K (Hartree): -403.096145
Internal energy at 298.15 K (Hartree): -403.088398
Enthalpy at 298.15 K (Hartree): -403.087454
Free energy at 298.15 K (Hartree): -403.127574
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1893.381650682
Atomization energy at 298.15 K (kcal/mol): -1906.295785902
Atomization enthalpy at 298.15 K (kcal/mol): -1917.557689925
Atomization free energy at 298.15 K (kcal/mol): -1756.855145061