Molecule SMILES: CC12NC1CCC1OC21
Rotational constants A, B, C (GHz): 2.54856, 1.70757, 1.37928
Dipole moment mu (Debye): 3.1417
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1030.9162
Zero-point vibrational energy (Hartree): 0.172741
Internal energy at 0 K (Hartree): -403.121627
Internal energy at 298.15 K (Hartree): -403.113888
Enthalpy at 298.15 K (Hartree): -403.112944
Free energy at 298.15 K (Hartree): -403.153339
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1909.37183502
Atomization energy at 298.15 K (kcal/mol): -1922.290990312
Atomization enthalpy at 298.15 K (kcal/mol): -1933.552894335
Atomization free energy at 298.15 K (kcal/mol): -1773.0229144461