Molecule SMILES: CCc1nc([nH]n1)CO
Rotational constants A, B, C (GHz): 4.85935, 0.88085, 0.78577
Dipole moment mu (Debye): 3.3245
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1471.4146
Zero-point vibrational energy (Hartree): 0.148472
Internal energy at 0 K (Hartree): -435.299895
Internal energy at 298.15 K (Hartree): -435.29052
Enthalpy at 298.15 K (Hartree): -435.289576
Free energy at 298.15 K (Hartree): -435.336294
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1724.028266744
Atomization energy at 298.15 K (kcal/mol): -1734.1424568061
Atomization enthalpy at 298.15 K (kcal/mol): -1744.218368819
Atomization free energy at 298.15 K (kcal/mol): -1603.375228787