Molecule SMILES: C1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.81637, 3.55354, 3.55294
Dipole moment mu (Debye): 0.0041
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3554
Electronic spatial extent r2 (Bohr^2): 562.2173
Zero-point vibrational energy (Hartree): 0.153086
Internal energy at 0 K (Hartree): -272.599303
Internal energy at 298.15 K (Hartree): -272.594418
Enthalpy at 298.15 K (Hartree): -272.593474
Free energy at 298.15 K (Hartree): -272.627483
Heat capacity at 298.15 K (cal/mol K): 21.364
Atomization energy at 0 K (kcal/mol): -1674.927570021
Atomization energy at 298.15 K (kcal/mol): -1686.9719777671
Atomization enthalpy at 298.15 K (kcal/mol): -1696.456148793
Atomization free energy at 298.15 K (kcal/mol): -1561.866135946