Molecule SMILES: CN1CC2OC3C1C23C
Rotational constants A, B, C (GHz): 2.60083, 1.6273, 1.38096
Dipole moment mu (Debye): 2.3843
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1050.8339
Zero-point vibrational energy (Hartree): 0.171177
Internal energy at 0 K (Hartree): -403.094845
Internal energy at 298.15 K (Hartree): -403.086756
Enthalpy at 298.15 K (Hartree): -403.085812
Free energy at 298.15 K (Hartree): -403.127134
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1892.565888982
Atomization energy at 298.15 K (kcal/mol): -1905.265416124
Atomization enthalpy at 298.15 K (kcal/mol): -1916.527320147
Atomization free energy at 298.15 K (kcal/mol): -1756.579041101