Molecule SMILES: Cc1c[nH]c2c1OCC2
Rotational constants A, B, C (GHz): 2.99263, 1.58501, 1.05939
Dipole moment mu (Debye): 2.6625
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.1737
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1125.6519
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -401.977592
Internal energy at 298.15 K (Hartree): -401.969422
Enthalpy at 298.15 K (Hartree): -401.968478
Free energy at 298.15 K (Hartree): -402.010373
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1819.3311961191
Atomization energy at 298.15 K (kcal/mol): -1830.2027895441
Atomization enthalpy at 298.15 K (kcal/mol): -1840.278701557
Atomization free energy at 298.15 K (kcal/mol): -1697.0240444381