Molecule SMILES: c1[nH]c(=O)n(n1)CCO
Rotational constants A, B, C (GHz): 3.10796, 1.27358, 0.94458
Dipole moment mu (Debye): 3.4527
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1185.5179
Zero-point vibrational energy (Hartree): 0.126287
Internal energy at 0 K (Hartree): -471.241231
Internal energy at 298.15 K (Hartree): -471.233109
Enthalpy at 298.15 K (Hartree): -471.232164
Free energy at 298.15 K (Hartree): -471.274738
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1550.882845919
Atomization energy at 298.15 K (kcal/mol): -1560.005571761
Atomization enthalpy at 298.15 K (kcal/mol): -1568.894864255
Atomization free energy at 298.15 K (kcal/mol): -1441.529990034