Molecule SMILES: Cn1c(c([nH]c1=O)O)O
Rotational constants A, B, C (GHz): 2.45071, 1.64366, 0.99342
Dipole moment mu (Debye): 4.0428
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1110.807
Zero-point vibrational energy (Hartree): 0.111771
Internal energy at 0 K (Hartree): -491.123384
Internal energy at 298.15 K (Hartree): -491.114228
Enthalpy at 298.15 K (Hartree): -491.113284
Free energy at 298.15 K (Hartree): -491.157049
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1489.203731291
Atomization energy at 298.15 K (kcal/mol): -1496.789060083
Atomization enthalpy at 298.15 K (kcal/mol): -1505.085984081
Atomization free energy at 298.15 K (kcal/mol): -1386.687585961