Molecule SMILES: OCC1C2C3CCC3N12
Rotational constants A, B, C (GHz): 2.66086, 1.52754, 1.2936
Dipole moment mu (Debye): 2.3248
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1062.8772
Zero-point vibrational energy (Hartree): 0.172401
Internal energy at 0 K (Hartree): -403.052688
Internal energy at 298.15 K (Hartree): -403.044658
Enthalpy at 298.15 K (Hartree): -403.043714
Free energy at 298.15 K (Hartree): -403.085468
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1866.1119920691
Atomization energy at 298.15 K (kcal/mol): -1878.8485422421
Atomization enthalpy at 298.15 K (kcal/mol): -1890.110446265
Atomization free energy at 298.15 K (kcal/mol): -1730.4332511071