Molecule SMILES: CC1C2C1C1C3CC1C23
Rotational constants A, B, C (GHz): 4.94519, 1.21236, 1.18935
Dipole moment mu (Debye): 0.1893
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.1065
HOMO-LUMO gap (Hartree): 0.3518
Electronic spatial extent r2 (Bohr^2): 1140.7018
Zero-point vibrational energy (Hartree): 0.185235
Internal energy at 0 K (Hartree): -349.899415
Internal energy at 298.15 K (Hartree): -349.892401
Enthalpy at 298.15 K (Hartree): -349.891457
Free energy at 298.15 K (Hartree): -349.930368
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -2055.211829219
Atomization energy at 298.15 K (kcal/mol): -2069.4757362981
Atomization enthalpy at 298.15 K (kcal/mol): -2081.330636326
Atomization free energy at 298.15 K (kcal/mol): -1912.265279019