Molecule SMILES: O=CC12CCC1OC=N2
Rotational constants A, B, C (GHz): 2.60989, 1.66656, 1.39929
Dipole moment mu (Debye): 2.0626
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 964.5036
Zero-point vibrational energy (Hartree): 0.124646
Internal energy at 0 K (Hartree): -437.895902
Internal energy at 298.15 K (Hartree): -437.888275
Enthalpy at 298.15 K (Hartree): -437.88733
Free energy at 298.15 K (Hartree): -437.929255
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1631.7367530601
Atomization energy at 298.15 K (kcal/mol): -1641.1713508751
Atomization enthalpy at 298.15 K (kcal/mol): -1650.060643369
Atomization free energy at 298.15 K (kcal/mol): -1522.9034746271