Molecule SMILES: O=CN1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.6241, 1.36818, 1.26343
Dipole moment mu (Debye): 5.267
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1009.1909
Zero-point vibrational energy (Hartree): 0.124787
Internal energy at 0 K (Hartree): -437.833955
Internal energy at 298.15 K (Hartree): -437.826852
Enthalpy at 298.15 K (Hartree): -437.825908
Free energy at 298.15 K (Hartree): -437.866135
Heat capacity at 298.15 K (cal/mol K): 27.047
Atomization energy at 0 K (kcal/mol): -1592.864453037
Atomization energy at 298.15 K (kcal/mol): -1602.627865568
Atomization enthalpy at 298.15 K (kcal/mol): -1611.517785571
Atomization free energy at 298.15 K (kcal/mol): -1483.295106547