Molecule SMILES: CC12COCC3CN1C23
Rotational constants A, B, C (GHz): 2.66479, 1.88031, 1.40696
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 989.3613
Zero-point vibrational energy (Hartree): 0.173061
Internal energy at 0 K (Hartree): -403.106997
Internal energy at 298.15 K (Hartree): -403.099515
Enthalpy at 298.15 K (Hartree): -403.098571
Free energy at 298.15 K (Hartree): -403.138384
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1900.19137835
Atomization energy at 298.15 K (kcal/mol): -1913.271803455
Atomization enthalpy at 298.15 K (kcal/mol): -1924.533707478
Atomization free energy at 298.15 K (kcal/mol): -1763.638517351