Molecule SMILES: Cc1nc(co1)C(=O)C
Rotational constants A, B, C (GHz): 4.05475, 1.07733, 0.86021
Dipole moment mu (Debye): 3.1642
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1305.7763
Zero-point vibrational energy (Hartree): 0.123064
Internal energy at 0 K (Hartree): -437.954015
Internal energy at 298.15 K (Hartree): -437.945236
Enthalpy at 298.15 K (Hartree): -437.944291
Free energy at 298.15 K (Hartree): -437.988202
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1668.2031835771
Atomization energy at 298.15 K (kcal/mol): -1676.914891024
Atomization enthalpy at 298.15 K (kcal/mol): -1685.804183518
Atomization free energy at 298.15 K (kcal/mol): -1559.8932476501