Molecule SMILES: CC1(C)C2C3CC2C13C
Rotational constants A, B, C (GHz): 2.50389, 1.56383, 1.42612
Dipole moment mu (Debye): 0.2279
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3591
Electronic spatial extent r2 (Bohr^2): 1099.3547
Zero-point vibrational energy (Hartree): 0.204582
Internal energy at 0 K (Hartree): -351.096291
Internal energy at 298.15 K (Hartree): -351.087326
Enthalpy at 298.15 K (Hartree): -351.086382
Free energy at 298.15 K (Hartree): -351.128902
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -2178.4106711891
Atomization energy at 298.15 K (kcal/mol): -2193.2274136971
Atomization enthalpy at 298.15 K (kcal/mol): -2206.268305735
Atomization free energy at 298.15 K (kcal/mol): -2023.133569139