Molecule SMILES: O=C1NC=CC11CCO1
Rotational constants A, B, C (GHz): 2.92103, 1.67932, 1.26884
Dipole moment mu (Debye): 3.3184
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 988.9477
Zero-point vibrational energy (Hartree): 0.125216
Internal energy at 0 K (Hartree): -437.902785
Internal energy at 298.15 K (Hartree): -437.895103
Enthalpy at 298.15 K (Hartree): -437.894159
Free energy at 298.15 K (Hartree): -437.935334
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1636.055897507
Atomization energy at 298.15 K (kcal/mol): -1645.4559823271
Atomization enthalpy at 298.15 K (kcal/mol): -1654.34590233
Atomization free energy at 298.15 K (kcal/mol): -1526.7181018381