Molecule SMILES: CCN1C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.40513, 1.51307, 1.14172
Dipole moment mu (Debye): 1.6336
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1169.016
Zero-point vibrational energy (Hartree): 0.168358
Internal energy at 0 K (Hartree): -403.049564
Internal energy at 298.15 K (Hartree): -403.040668
Enthalpy at 298.15 K (Hartree): -403.039724
Free energy at 298.15 K (Hartree): -403.083106
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1864.151653953
Atomization energy at 298.15 K (kcal/mol): -1876.344781332
Atomization enthalpy at 298.15 K (kcal/mol): -1887.606685355
Atomization free energy at 298.15 K (kcal/mol): -1728.951074849