Molecule SMILES: OCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.55024, 1.50694, 1.35643
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 939.1785
Zero-point vibrational energy (Hartree): 0.142623
Internal energy at 0 K (Hartree): -363.747979
Internal energy at 298.15 K (Hartree): -363.740848
Enthalpy at 298.15 K (Hartree): -363.739904
Free energy at 298.15 K (Hartree): -363.779462
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1579.09502305
Atomization energy at 298.15 K (kcal/mol): -1589.7294180731
Atomization enthalpy at 298.15 K (kcal/mol): -1599.21296159
Atomization free energy at 298.15 K (kcal/mol): -1465.100483092