Molecule SMILES: O=CN1CC2CC1C2
Rotational constants A, B, C (GHz): 4.92917, 1.57974, 1.47671
Dipole moment mu (Debye): 4.4032
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 889.3775
Zero-point vibrational energy (Hartree): 0.144852
Internal energy at 0 K (Hartree): -363.870442
Internal energy at 298.15 K (Hartree): -363.863822
Enthalpy at 298.15 K (Hartree): -363.862878
Free energy at 298.15 K (Hartree): -363.9028
Heat capacity at 298.15 K (cal/mol K): 25.415
Atomization energy at 0 K (kcal/mol): -1655.941657717
Atomization energy at 298.15 K (kcal/mol): -1666.896709839
Atomization enthalpy at 298.15 K (kcal/mol): -1676.380253356
Atomization free energy at 298.15 K (kcal/mol): -1542.496188134