Molecule SMILES: COCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.91477, 0.99192, 0.92855
Dipole moment mu (Debye): 1.9486
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1333.8531
Zero-point vibrational energy (Hartree): 0.171411
Internal energy at 0 K (Hartree): -403.077734
Internal energy at 298.15 K (Hartree): -403.069423
Enthalpy at 298.15 K (Hartree): -403.068479
Free energy at 298.15 K (Hartree): -403.111127
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1881.8285824831
Atomization energy at 298.15 K (kcal/mol): -1894.388802627
Atomization enthalpy at 298.15 K (kcal/mol): -1905.65070665
Atomization free energy at 298.15 K (kcal/mol): -1746.5345045381