Molecule SMILES: CC1(C)CCC2CC2C1
Rotational constants A, B, C (GHz): 2.67276, 1.34583, 1.20785
Dipole moment mu (Debye): 0.1392
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1212.0806
Zero-point vibrational energy (Hartree): 0.23077
Internal energy at 0 K (Hartree): -352.370282
Internal energy at 298.15 K (Hartree): -352.361318
Enthalpy at 298.15 K (Hartree): -352.360374
Free energy at 298.15 K (Hartree): -352.403023
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -2349.999869694
Atomization energy at 298.15 K (kcal/mol): -2366.5943451991
Atomization enthalpy at 298.15 K (kcal/mol): -2380.821229247
Atomization free energy at 298.15 K (kcal/mol): -2181.4333820421