Molecule SMILES: O=C1CC2CC12
Rotational constants A, B, C (GHz): 7.92922, 3.48635, 2.82936
Dipole moment mu (Debye): 3.2426
Isotropic polarizability alpha (Bohr^3): 50.48
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 478.8605
Zero-point vibrational energy (Hartree): 0.097002
Internal energy at 0 K (Hartree): -269.221561
Internal energy at 298.15 K (Hartree): -269.216562
Enthalpy at 298.15 K (Hartree): -269.215618
Free energy at 298.15 K (Hartree): -269.249768
Heat capacity at 298.15 K (cal/mol K): 18.866
Atomization energy at 0 K (kcal/mol): -1205.748503356
Atomization energy at 298.15 K (kcal/mol): -1213.277356338
Atomization enthalpy at 298.15 K (kcal/mol): -1219.797174848
Atomization free energy at 298.15 K (kcal/mol): -1128.317030301