Molecule SMILES: Cc1c(c[nH]c1OC)O
Rotational constants A, B, C (GHz): 2.93084, 1.27078, 0.94324
Dipole moment mu (Debye): 1.9672
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1242.9369
Zero-point vibrational energy (Hartree): 0.145917
Internal energy at 0 K (Hartree): -439.104714
Internal energy at 298.15 K (Hartree): -439.094727
Enthalpy at 298.15 K (Hartree): -439.093783
Free energy at 298.15 K (Hartree): -439.139734
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1762.4255424541
Atomization energy at 298.15 K (kcal/mol): -1772.156324517
Atomization enthalpy at 298.15 K (kcal/mol): -1782.23223653
Atomization free energy at 298.15 K (kcal/mol): -1641.2673597521