Molecule SMILES: O=C1C2CC3CC2CC13
Rotational constants A, B, C (GHz): 3.02272, 1.88939, 1.63655
Dipole moment mu (Debye): 3.0437
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 894.1717
Zero-point vibrational energy (Hartree): 0.164085
Internal energy at 0 K (Hartree): -385.910135
Internal energy at 298.15 K (Hartree): -385.904036
Enthalpy at 298.15 K (Hartree): -385.903092
Free energy at 298.15 K (Hartree): -385.940287
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1925.6054928501
Atomization energy at 298.15 K (kcal/mol): -1938.665837667
Atomization enthalpy at 298.15 K (kcal/mol): -1949.334745685
Atomization free energy at 298.15 K (kcal/mol): -1795.2712460411