Molecule SMILES: c1[nH]c(c(n1)O)CO
Rotational constants A, B, C (GHz): 3.37792, 1.79285, 1.2361
Dipole moment mu (Debye): 1.5349
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 924.3496
Zero-point vibrational energy (Hartree): 0.108867
Internal energy at 0 K (Hartree): -415.891426
Internal energy at 298.15 K (Hartree): -415.884
Enthalpy at 298.15 K (Hartree): -415.883055
Free energy at 298.15 K (Hartree): -415.923521
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1384.1719023801
Atomization energy at 298.15 K (kcal/mol): -1391.954268998
Atomization enthalpy at 298.15 K (kcal/mol): -1399.658196991
Atomization free energy at 298.15 K (kcal/mol): -1290.053709997