Molecule SMILES: CC(CO)N1C=CC=N1
Rotational constants A, B, C (GHz): 3.67481, 1.0243, 0.89578
Dipole moment mu (Debye): 1.0677
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1326.2072
Zero-point vibrational energy (Hartree): 0.160427
Internal energy at 0 K (Hartree): -419.224435
Internal energy at 298.15 K (Hartree): -419.215516
Enthalpy at 298.15 K (Hartree): -419.214572
Free energy at 298.15 K (Hartree): -419.25903
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1825.2806089481
Atomization energy at 298.15 K (kcal/mol): -1836.570123367
Atomization enthalpy at 298.15 K (kcal/mol): -1847.239031385
Atomization free energy at 298.15 K (kcal/mol): -1697.118170788