Molecule SMILES: COCC1CCC2CN12
Rotational constants A, B, C (GHz): 3.32145, 1.09759, 1.00294
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1309.3223
Zero-point vibrational energy (Hartree): 0.195533
Internal energy at 0 K (Hartree): -404.321574
Internal energy at 298.15 K (Hartree): -404.312713
Enthalpy at 298.15 K (Hartree): -404.311769
Free energy at 298.15 K (Hartree): -404.355421
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -2034.4977571291
Atomization energy at 298.15 K (kcal/mol): -2048.489952811
Atomization enthalpy at 298.15 K (kcal/mol): -2060.937848844
Atomization free energy at 298.15 K (kcal/mol): -1886.1176064981