Molecule SMILES: O=C1CC2CCC=CC12
Rotational constants A, B, C (GHz): 2.94684, 1.46834, 1.12992
Dipole moment mu (Debye): 2.9105
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1107.0537
Zero-point vibrational energy (Hartree): 0.160962
Internal energy at 0 K (Hartree): -385.917653
Internal energy at 298.15 K (Hartree): -385.910096
Enthalpy at 298.15 K (Hartree): -385.909152
Free energy at 298.15 K (Hartree): -385.949856
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1930.323105512
Atomization energy at 298.15 K (kcal/mol): -1942.4685422071
Atomization enthalpy at 298.15 K (kcal/mol): -1953.137450225
Atomization free energy at 298.15 K (kcal/mol): -1801.275879662