Molecule SMILES: C(C=O)c1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 4.71366, 0.87517, 0.80187
Dipole moment mu (Debye): 1.8941
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1354.6885
Zero-point vibrational energy (Hartree): 0.101466
Internal energy at 0 K (Hartree): -470.041456
Internal energy at 298.15 K (Hartree): -470.033345
Enthalpy at 298.15 K (Hartree): -470.032401
Free energy at 298.15 K (Hartree): -470.075918
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1425.864855358
Atomization energy at 298.15 K (kcal/mol): -1433.2173783111
Atomization enthalpy at 298.15 K (kcal/mol): -1440.921306304
Atomization free energy at 298.15 K (kcal/mol): -1330.48223234