Molecule SMILES: Cc1c2c(n[nH]1)OCC2
Rotational constants A, B, C (GHz): 3.25632, 1.52538, 1.06134
Dipole moment mu (Debye): 3.8632
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1105.204
Zero-point vibrational energy (Hartree): 0.138406
Internal energy at 0 K (Hartree): -418.029753
Internal energy at 298.15 K (Hartree): -418.021715
Enthalpy at 298.15 K (Hartree): -418.020771
Free energy at 298.15 K (Hartree): -418.063106
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1703.4585217241
Atomization energy at 298.15 K (kcal/mol): -1713.523766084
Atomization enthalpy at 298.15 K (kcal/mol): -1723.0066820921
Atomization free energy at 298.15 K (kcal/mol): -1587.8876791581