Molecule SMILES: c1ccn(c1)C2COC2
Rotational constants A, B, C (GHz): 4.80102, 1.03314, 0.97153
Dipole moment mu (Debye): 1.2146
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1237.9451
Zero-point vibrational energy (Hartree): 0.1498
Internal energy at 0 K (Hartree): -401.951681
Internal energy at 298.15 K (Hartree): -401.943965
Enthalpy at 298.15 K (Hartree): -401.943021
Free energy at 298.15 K (Hartree): -401.985318
Heat capacity at 298.15 K (cal/mol K): 28.789
Atomization energy at 0 K (kcal/mol): -1803.07181042
Atomization energy at 298.15 K (kcal/mol): -1814.228292931
Atomization enthalpy at 298.15 K (kcal/mol): -1824.304204944
Atomization free energy at 298.15 K (kcal/mol): -1681.3018064431