Molecule SMILES: CC12C3CC11CCC2C31
Rotational constants A, B, C (GHz): 2.51787, 1.99054, 1.70057
Dipole moment mu (Debye): 0.2464
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 945.9414
Zero-point vibrational energy (Hartree): 0.184619
Internal energy at 0 K (Hartree): -349.886639
Internal energy at 298.15 K (Hartree): -349.879456
Enthalpy at 298.15 K (Hartree): -349.878511
Free energy at 298.15 K (Hartree): -349.917612
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -2047.194774235
Atomization energy at 298.15 K (kcal/mol): -2061.3526322931
Atomization enthalpy at 298.15 K (kcal/mol): -2073.206904812
Atomization free energy at 298.15 K (kcal/mol): -1904.2607742151