Molecule SMILES: OCC1C2N1CC21CC1
Rotational constants A, B, C (GHz): 4.82091, 0.91125, 0.86068
Dipole moment mu (Debye): 2.5426
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1396.8336
Zero-point vibrational energy (Hartree): 0.171281
Internal energy at 0 K (Hartree): -403.07908
Internal energy at 298.15 K (Hartree): -403.070639
Enthalpy at 298.15 K (Hartree): -403.069695
Free energy at 298.15 K (Hartree): -403.112285
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1882.673209597
Atomization energy at 298.15 K (kcal/mol): -1895.151853571
Atomization enthalpy at 298.15 K (kcal/mol): -1906.413757594
Atomization free energy at 298.15 K (kcal/mol): -1747.26115996