Molecule SMILES: c1c[nH]c(c1CO)O
Rotational constants A, B, C (GHz): 3.68772, 1.86247, 1.28241
Dipole moment mu (Debye): 1.3493
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 903.8309
Zero-point vibrational energy (Hartree): 0.12062
Internal energy at 0 K (Hartree): -399.828996
Internal energy at 298.15 K (Hartree): -399.821712
Enthalpy at 298.15 K (Hartree): -399.820768
Free energy at 298.15 K (Hartree): -399.860353
Heat capacity at 298.15 K (cal/mol K): 27.951
Atomization energy at 0 K (kcal/mol): -1493.6006868541
Atomization energy at 298.15 K (kcal/mol): -1502.361340003
Atomization enthalpy at 298.15 K (kcal/mol): -1510.65889151
Atomization free energy at 298.15 K (kcal/mol): -1392.642018862