Molecule SMILES: OC12CCC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.47974, 2.00443, 1.62644
Dipole moment mu (Debye): 1.2877
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 920.1119
Zero-point vibrational energy (Hartree): 0.161436
Internal energy at 0 K (Hartree): -385.891883
Internal energy at 298.15 K (Hartree): -385.884762
Enthalpy at 298.15 K (Hartree): -385.883817
Free energy at 298.15 K (Hartree): -385.922836
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1914.1521985821
Atomization energy at 298.15 K (kcal/mol): -1926.571229201
Atomization enthalpy at 298.15 K (kcal/mol): -1937.23950971
Atomization free energy at 298.15 K (kcal/mol): -1784.320586482