Molecule SMILES: C(c1c(=O)nnon1)O
Rotational constants A, B, C (GHz): 2.81794, 1.50559, 0.98727
Dipole moment mu (Debye): 3.1746
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.1126
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1074.8047
Zero-point vibrational energy (Hartree): 0.074169
Internal energy at 0 K (Hartree): -505.841308
Internal energy at 298.15 K (Hartree): -505.833211
Enthalpy at 298.15 K (Hartree): -505.832266
Free energy at 298.15 K (Hartree): -505.874885
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1163.9369511771
Atomization energy at 298.15 K (kcal/mol): -1169.520526259
Atomization enthalpy at 298.15 K (kcal/mol): -1176.037834733
Atomization free energy at 298.15 K (kcal/mol): -1081.113920794