Molecule SMILES: C1CC1N2CC23COC3
Rotational constants A, B, C (GHz): 3.92191, 1.07443, 0.97515
Dipole moment mu (Debye): 1.858
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1269.4848
Zero-point vibrational energy (Hartree): 0.170533
Internal energy at 0 K (Hartree): -403.068084
Internal energy at 298.15 K (Hartree): -403.059632
Enthalpy at 298.15 K (Hartree): -403.058688
Free energy at 298.15 K (Hartree): -403.101775
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1875.773120633
Atomization energy at 298.15 K (kcal/mol): -1888.2448620081
Atomization enthalpy at 298.15 K (kcal/mol): -1899.506766031
Atomization free energy at 298.15 K (kcal/mol): -1740.66604037