Molecule SMILES: c1c2c(c[nH]1)OCC2
Rotational constants A, B, C (GHz): 4.83676, 2.04207, 1.46821
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 815.42
Zero-point vibrational energy (Hartree): 0.122293
Internal energy at 0 K (Hartree): -362.68804
Internal energy at 298.15 K (Hartree): -362.681722
Enthalpy at 298.15 K (Hartree): -362.680778
Free energy at 298.15 K (Hartree): -362.718346
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1541.825381013
Atomization energy at 298.15 K (kcal/mol): -1551.192835365
Atomization enthalpy at 298.15 K (kcal/mol): -1559.490386872
Atomization free energy at 298.15 K (kcal/mol): -1440.463224734