Molecule SMILES: C1CN1C1CCCOC1
Rotational constants A, B, C (GHz): 3.65725, 1.0667, 0.88472
Dipole moment mu (Debye): 1.3183
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1359.0676
Zero-point vibrational energy (Hartree): 0.196341
Internal energy at 0 K (Hartree): -404.325279
Internal energy at 298.15 K (Hartree): -404.316962
Enthalpy at 298.15 K (Hartree): -404.316018
Free energy at 298.15 K (Hartree): -404.358241
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -2036.8226779741
Atomization energy at 298.15 K (kcal/mol): -2051.1562385521
Atomization enthalpy at 298.15 K (kcal/mol): -2063.604134585
Atomization free energy at 298.15 K (kcal/mol): -1887.8871818781