Molecule SMILES: CCC1C2(C)CCC12O
Rotational constants A, B, C (GHz): 2.09628, 1.26542, 1.1869
Dipole moment mu (Debye): 1.1758
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1278.1091
Zero-point vibrational energy (Hartree): 0.204211
Internal energy at 0 K (Hartree): -388.270692
Internal energy at 298.15 K (Hartree): -388.260585
Enthalpy at 298.15 K (Hartree): -388.25964
Free energy at 298.15 K (Hartree): -388.305285
Heat capacity at 298.15 K (cal/mol K): 38.267
Atomization energy at 0 K (kcal/mol): -2151.1730155351
Atomization energy at 298.15 K (kcal/mol): -2165.2725152561
Atomization enthalpy at 298.15 K (kcal/mol): -2178.312779785
Atomization free energy at 298.15 K (kcal/mol): -1996.8836126511