Molecule SMILES: O=C1NC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.59327, 1.44691, 1.26701
Dipole moment mu (Debye): 5.0638
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 969.8529
Zero-point vibrational energy (Hartree): 0.127345
Internal energy at 0 K (Hartree): -437.889632
Internal energy at 298.15 K (Hartree): -437.883156
Enthalpy at 298.15 K (Hartree): -437.882212
Free energy at 298.15 K (Hartree): -437.920635
Heat capacity at 298.15 K (cal/mol K): 26.178
Atomization energy at 0 K (kcal/mol): -1627.8022716301
Atomization energy at 298.15 K (kcal/mol): -1637.959132304
Atomization enthalpy at 298.15 K (kcal/mol): -1646.849052307
Atomization free energy at 298.15 K (kcal/mol): -1517.494347047