Molecule SMILES: O=C1CC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.68274, 1.69261, 1.2338
Dipole moment mu (Debye): 3.253
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1039.7274
Zero-point vibrational energy (Hartree): 0.161755
Internal energy at 0 K (Hartree): -385.896169
Internal energy at 298.15 K (Hartree): -385.888914
Enthalpy at 298.15 K (Hartree): -385.88797
Free energy at 298.15 K (Hartree): -385.927714
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1916.841702156
Atomization energy at 298.15 K (kcal/mol): -1929.176646569
Atomization enthalpy at 298.15 K (kcal/mol): -1939.845554587
Atomization free energy at 298.15 K (kcal/mol): -1787.381575384