Molecule SMILES: c1c(c(no1)O)CO
Rotational constants A, B, C (GHz): 3.51703, 1.76767, 1.18508
Dipole moment mu (Debye): 3.0578
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 926.8498
Zero-point vibrational energy (Hartree): 0.095504
Internal energy at 0 K (Hartree): -435.720906
Internal energy at 298.15 K (Hartree): -435.713554
Enthalpy at 298.15 K (Hartree): -435.71261
Free energy at 298.15 K (Hartree): -435.75321
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1289.4400061951
Atomization energy at 298.15 K (kcal/mol): -1296.380255735
Atomization enthalpy at 298.15 K (kcal/mol): -1303.491815232
Atomization free energy at 298.15 K (kcal/mol): -1202.190527326