Molecule SMILES: O=C1CC23CCC12CC3
Rotational constants A, B, C (GHz): 2.48646, 1.68804, 1.54543
Dipole moment mu (Debye): 2.8597
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 982.9053
Zero-point vibrational energy (Hartree): 0.159148
Internal energy at 0 K (Hartree): -385.845807
Internal energy at 298.15 K (Hartree): -385.838074
Enthalpy at 298.15 K (Hartree): -385.83713
Free energy at 298.15 K (Hartree): -385.878183
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1885.239093898
Atomization energy at 298.15 K (kcal/mol): -1897.274089009
Atomization enthalpy at 298.15 K (kcal/mol): -1907.942997027
Atomization free energy at 298.15 K (kcal/mol): -1756.300427105