Molecule SMILES: CC1C2OC3CN1CC23
Rotational constants A, B, C (GHz): 2.54696, 2.0727, 1.75497
Dipole moment mu (Debye): 1.4129
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 900.5116
Zero-point vibrational energy (Hartree): 0.174861
Internal energy at 0 K (Hartree): -403.132272
Internal energy at 298.15 K (Hartree): -403.125583
Enthalpy at 298.15 K (Hartree): -403.124638
Free energy at 298.15 K (Hartree): -403.162929
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1916.0516683251
Atomization energy at 298.15 K (kcal/mol): -1929.629708067
Atomization enthalpy at 298.15 K (kcal/mol): -1940.890984581
Atomization free energy at 298.15 K (kcal/mol): -1779.0407257561