Molecule SMILES: COC(=O)n1nccn1
Rotational constants A, B, C (GHz): 4.71514, 1.16867, 0.94212
Dipole moment mu (Debye): 1.9757
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1177.2854
Zero-point vibrational energy (Hartree): 0.101945
Internal energy at 0 K (Hartree): -470.030032
Internal energy at 298.15 K (Hartree): -470.022189
Enthalpy at 298.15 K (Hartree): -470.021245
Free energy at 298.15 K (Hartree): -470.06341
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1418.696192542
Atomization energy at 298.15 K (kcal/mol): -1426.2168879071
Atomization enthalpy at 298.15 K (kcal/mol): -1433.9208159001
Atomization free energy at 298.15 K (kcal/mol): -1322.633349768