Molecule SMILES: CC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.19293, 1.96387, 1.85393
Dipole moment mu (Debye): 0.1465
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3612
Electronic spatial extent r2 (Bohr^2): 831.9621
Zero-point vibrational energy (Hartree): 0.180294
Internal energy at 0 K (Hartree): -311.841396
Internal energy at 298.15 K (Hartree): -311.834992
Enthalpy at 298.15 K (Hartree): -311.834048
Free energy at 298.15 K (Hartree): -311.87148
Heat capacity at 298.15 K (cal/mol K): 27.102
Atomization energy at 0 K (kcal/mol): -1922.652435496
Atomization energy at 298.15 K (kcal/mol): -1936.4099428121
Atomization enthalpy at 298.15 K (kcal/mol): -1947.672474344
Atomization free energy at 298.15 K (kcal/mol): -1788.2876983801