Molecule SMILES: OC12C3CCC1C=CC23
Rotational constants A, B, C (GHz): 2.26203, 2.01349, 1.71499
Dipole moment mu (Debye): 1.0052
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 923.1439
Zero-point vibrational energy (Hartree): 0.161983
Internal energy at 0 K (Hartree): -385.891831
Internal energy at 298.15 K (Hartree): -385.884859
Enthalpy at 298.15 K (Hartree): -385.883915
Free energy at 298.15 K (Hartree): -385.92259
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1914.1195681141
Atomization energy at 298.15 K (kcal/mol): -1926.632097574
Atomization enthalpy at 298.15 K (kcal/mol): -1937.301005592
Atomization free energy at 298.15 K (kcal/mol): -1784.1662192681