Molecule SMILES: CCC12CC3C(C13)C2C
Rotational constants A, B, C (GHz): 2.43812, 1.55314, 1.24082
Dipole moment mu (Debye): 0.2975
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1152.8173
Zero-point vibrational energy (Hartree): 0.205902
Internal energy at 0 K (Hartree): -351.116113
Internal energy at 298.15 K (Hartree): -351.107268
Enthalpy at 298.15 K (Hartree): -351.106324
Free energy at 298.15 K (Hartree): -351.149272
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -2190.849154587
Atomization energy at 298.15 K (kcal/mol): -2205.7411981751
Atomization enthalpy at 298.15 K (kcal/mol): -2218.782090213
Atomization free energy at 298.15 K (kcal/mol): -2035.9159274691