Molecule SMILES: OCC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 3.69922, 1.22182, 1.09172
Dipole moment mu (Debye): 1.9635
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1162.0912
Zero-point vibrational energy (Hartree): 0.172361
Internal energy at 0 K (Hartree): -403.101395
Internal energy at 298.15 K (Hartree): -403.093331
Enthalpy at 298.15 K (Hartree): -403.092386
Free energy at 298.15 K (Hartree): -403.133936
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1896.6760729321
Atomization energy at 298.15 K (kcal/mol): -1909.3912877991
Atomization enthalpy at 298.15 K (kcal/mol): -1920.652564313
Atomization free energy at 298.15 K (kcal/mol): -1760.847357319