Molecule SMILES: CC1C2(C)CCC12O
Rotational constants A, B, C (GHz): 2.17135, 2.06179, 1.82877
Dipole moment mu (Debye): 1.1689
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 930.71
Zero-point vibrational energy (Hartree): 0.175714
Internal energy at 0 K (Hartree): -348.982528
Internal energy at 298.15 K (Hartree): -348.973752
Enthalpy at 298.15 K (Hartree): -348.972808
Free energy at 298.15 K (Hartree): -349.014969
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1874.5381829211
Atomization energy at 298.15 K (kcal/mol): -1886.8066113801
Atomization enthalpy at 298.15 K (kcal/mol): -1898.069142912
Atomization free energy at 298.15 K (kcal/mol): -1741.3964608461