Molecule SMILES: OCC1C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.48863, 1.28969, 1.11666
Dipole moment mu (Debye): 1.7296
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1140.0407
Zero-point vibrational energy (Hartree): 0.173157
Internal energy at 0 K (Hartree): -403.105286
Internal energy at 298.15 K (Hartree): -403.097547
Enthalpy at 298.15 K (Hartree): -403.096603
Free energy at 298.15 K (Hartree): -403.137564
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1899.117710451
Atomization energy at 298.15 K (kcal/mol): -1912.0368657431
Atomization enthalpy at 298.15 K (kcal/mol): -1923.298769766
Atomization free energy at 298.15 K (kcal/mol): -1763.1239599711