Molecule SMILES: O=CC1=CCC2CCC12
Rotational constants A, B, C (GHz): 2.82163, 1.46527, 1.07465
Dipole moment mu (Debye): 3.3382
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1138.1222
Zero-point vibrational energy (Hartree): 0.160653
Internal energy at 0 K (Hartree): -385.910699
Internal energy at 298.15 K (Hartree): -385.902915
Enthalpy at 298.15 K (Hartree): -385.901971
Free energy at 298.15 K (Hartree): -385.943324
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1925.9594079261
Atomization energy at 298.15 K (kcal/mol): -1937.962400078
Atomization enthalpy at 298.15 K (kcal/mol): -1948.631308096
Atomization free energy at 298.15 K (kcal/mol): -1797.176990874