Molecule SMILES: CC(CO)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.72186, 0.94765, 0.81912
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1421.6818
Zero-point vibrational energy (Hartree): 0.171574
Internal energy at 0 K (Hartree): -403.181798
Internal energy at 298.15 K (Hartree): -403.172439
Enthalpy at 298.15 K (Hartree): -403.171494
Free energy at 298.15 K (Hartree): -403.216547
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1947.1296790591
Atomization energy at 298.15 K (kcal/mol): -1959.032269771
Atomization enthalpy at 298.15 K (kcal/mol): -1970.293546285
Atomization free energy at 298.15 K (kcal/mol): -1812.686503318