Molecule SMILES: Cc1ccn2c1OCC2
Rotational constants A, B, C (GHz): 3.04071, 1.63294, 1.0887
Dipole moment mu (Debye): 2.7224
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1103.3571
Zero-point vibrational energy (Hartree): 0.149774
Internal energy at 0 K (Hartree): -401.982199
Internal energy at 298.15 K (Hartree): -401.974228
Enthalpy at 298.15 K (Hartree): -401.973284
Free energy at 298.15 K (Hartree): -402.01497
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1822.222130082
Atomization energy at 298.15 K (kcal/mol): -1833.218597798
Atomization enthalpy at 298.15 K (kcal/mol): -1843.294509811
Atomization free energy at 298.15 K (kcal/mol): -1699.908703311