Molecule SMILES: CC1(C)C2CC1C1CC21
Rotational constants A, B, C (GHz): 2.68827, 1.76604, 1.38359
Dipole moment mu (Debye): 0.1436
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0975
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1051.6128
Zero-point vibrational energy (Hartree): 0.20814
Internal energy at 0 K (Hartree): -351.102454
Internal energy at 298.15 K (Hartree): -351.094563
Enthalpy at 298.15 K (Hartree): -351.093619
Free energy at 298.15 K (Hartree): -351.134192
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -2182.2780091561
Atomization energy at 298.15 K (kcal/mol): -2197.7686963301
Atomization enthalpy at 298.15 K (kcal/mol): -2210.809588368
Atomization free energy at 298.15 K (kcal/mol): -2026.453091749