Molecule SMILES: COC(=O)n1cnnn1
Rotational constants A, B, C (GHz): 4.82469, 1.13579, 0.92475
Dipole moment mu (Debye): 4.7236
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2996
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1171.8292
Zero-point vibrational energy (Hartree): 0.089353
Internal energy at 0 K (Hartree): -486.066937
Internal energy at 298.15 K (Hartree): -486.059125
Enthalpy at 298.15 K (Hartree): -486.058181
Free energy at 298.15 K (Hartree): -486.100307
Heat capacity at 298.15 K (cal/mol K): 26.336
Atomization energy at 0 K (kcal/mol): -1293.250240843
Atomization energy at 298.15 K (kcal/mol): -1299.9012087341
Atomization enthalpy at 298.15 K (kcal/mol): -1307.0121407221
Atomization free energy at 298.15 K (kcal/mol): -1203.559751964