Molecule SMILES: CCCOC1CN2CC12
Rotational constants A, B, C (GHz): 5.13512, 0.70347, 0.67955
Dipole moment mu (Debye): 1.7379
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1756.2536
Zero-point vibrational energy (Hartree): 0.193715
Internal energy at 0 K (Hartree): -404.29484
Internal energy at 298.15 K (Hartree): -404.28539
Enthalpy at 298.15 K (Hartree): -404.284446
Free energy at 298.15 K (Hartree): -404.330157
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -2017.7219315231
Atomization energy at 298.15 K (kcal/mol): -2031.344524404
Atomization enthalpy at 298.15 K (kcal/mol): -2043.792420437
Atomization free energy at 298.15 K (kcal/mol): -1870.264219122