Molecule SMILES: CN1CCc2c1cno2
Rotational constants A, B, C (GHz): 3.08364, 1.62453, 1.10101
Dipole moment mu (Debye): 3.8486
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1068.3873
Zero-point vibrational energy (Hartree): 0.138237
Internal energy at 0 K (Hartree): -417.982991
Internal energy at 298.15 K (Hartree): -417.97561
Enthalpy at 298.15 K (Hartree): -417.974666
Free energy at 298.15 K (Hartree): -418.014813
Heat capacity at 298.15 K (cal/mol K): 28.217
Atomization energy at 0 K (kcal/mol): -1674.1149458661
Atomization energy at 298.15 K (kcal/mol): -1684.5924636391
Atomization enthalpy at 298.15 K (kcal/mol): -1694.075379647
Atomization free energy at 298.15 K (kcal/mol): -1557.5833870211