Molecule SMILES: Cc1cnn2c1OCC2
Rotational constants A, B, C (GHz): 3.10866, 1.64114, 1.09952
Dipole moment mu (Debye): 2.5745
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1080.1144
Zero-point vibrational energy (Hartree): 0.138613
Internal energy at 0 K (Hartree): -418.025407
Internal energy at 298.15 K (Hartree): -418.017542
Enthalpy at 298.15 K (Hartree): -418.016597
Free energy at 298.15 K (Hartree): -418.059067
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1700.73136761
Atomization energy at 298.15 K (kcal/mol): -1710.905171027
Atomization enthalpy at 298.15 K (kcal/mol): -1720.387459526
Atomization free energy at 298.15 K (kcal/mol): -1585.3531703071