Molecule SMILES: c1c2c([nH]n1)OCC2
Rotational constants A, B, C (GHz): 4.94626, 2.07388, 1.49008
Dipole moment mu (Debye): 2.5939
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 791.2009
Zero-point vibrational energy (Hartree): 0.111218
Internal energy at 0 K (Hartree): -378.727796
Internal energy at 298.15 K (Hartree): -378.721655
Enthalpy at 298.15 K (Hartree): -378.720711
Free energy at 298.15 K (Hartree): -378.758415
Heat capacity at 298.15 K (cal/mol K): 23.018
Atomization energy at 0 K (kcal/mol): -1418.168457473
Atomization energy at 298.15 K (kcal/mol): -1426.757800665
Atomization enthalpy at 298.15 K (kcal/mol): -1434.462356167
Atomization free energy at 298.15 K (kcal/mol): -1323.3800854781