Molecule SMILES: C1C2C3C1C1(COC1)N23
Rotational constants A, B, C (GHz): 3.97777, 1.45385, 1.34168
Dipole moment mu (Debye): 2.846
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 986.8883
Zero-point vibrational energy (Hartree): 0.149003
Internal energy at 0 K (Hartree): -401.851863
Internal energy at 298.15 K (Hartree): -401.844953
Enthalpy at 298.15 K (Hartree): -401.844009
Free energy at 298.15 K (Hartree): -401.883403
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1740.435117058
Atomization energy at 298.15 K (kcal/mol): -1752.0973718231
Atomization enthalpy at 298.15 K (kcal/mol): -1762.173283836
Atomization free energy at 298.15 K (kcal/mol): -1617.3492267081