Molecule SMILES: O=CCN1C2CC1C2
Rotational constants A, B, C (GHz): 5.86541, 1.16563, 1.13999
Dipole moment mu (Debye): 3.1308
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1073.238
Zero-point vibrational energy (Hartree): 0.141553
Internal energy at 0 K (Hartree): -363.784858
Internal energy at 298.15 K (Hartree): -363.7776
Enthalpy at 298.15 K (Hartree): -363.776656
Free energy at 298.15 K (Hartree): -363.817253
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1602.236927461
Atomization energy at 298.15 K (kcal/mol): -1612.791628841
Atomization enthalpy at 298.15 K (kcal/mol): -1622.275172358
Atomization free energy at 298.15 K (kcal/mol): -1488.814675711