Molecule SMILES: O=C1CNC2CCC=C12
Rotational constants A, B, C (GHz): 2.98012, 1.55253, 1.06909
Dipole moment mu (Debye): 3.276
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1106.7638
Zero-point vibrational energy (Hartree): 0.150295
Internal energy at 0 K (Hartree): -401.974422
Internal energy at 298.15 K (Hartree): -401.967066
Enthalpy at 298.15 K (Hartree): -401.966122
Free energy at 298.15 K (Hartree): -402.006313
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1817.341992589
Atomization energy at 298.15 K (kcal/mol): -1828.72437834
Atomization enthalpy at 298.15 K (kcal/mol): -1838.800290353
Atomization free energy at 298.15 K (kcal/mol): -1694.476357898