Molecule SMILES: c1c2c([nH]c1O)OCC2
Rotational constants A, B, C (GHz): 4.7246, 1.20832, 0.9757
Dipole moment mu (Debye): 0.8246
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.1556
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1151.991
Zero-point vibrational energy (Hartree): 0.125961
Internal energy at 0 K (Hartree): -437.902265
Internal energy at 298.15 K (Hartree): -437.894289
Enthalpy at 298.15 K (Hartree): -437.893345
Free energy at 298.15 K (Hartree): -437.934731
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1635.729592827
Atomization energy at 298.15 K (kcal/mol): -1644.9451900011
Atomization enthalpy at 298.15 K (kcal/mol): -1653.835110004
Atomization free energy at 298.15 K (kcal/mol): -1526.339713911