Molecule SMILES: O=C1C2COC2C11CN1
Rotational constants A, B, C (GHz): 2.60904, 1.74877, 1.24578
Dipole moment mu (Debye): 0.7879
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 997.1797
Zero-point vibrational energy (Hartree): 0.124698
Internal energy at 0 K (Hartree): -437.830325
Internal energy at 298.15 K (Hartree): -437.822843
Enthalpy at 298.15 K (Hartree): -437.821898
Free energy at 298.15 K (Hartree): -437.862673
Heat capacity at 298.15 K (cal/mol K): 27.978
Atomization energy at 0 K (kcal/mol): -1590.5865953671
Atomization energy at 298.15 K (kcal/mol): -1600.112181987
Atomization enthalpy at 298.15 K (kcal/mol): -1609.001474481
Atomization free energy at 298.15 K (kcal/mol): -1481.122670389