Molecule SMILES: CC1C2CCC12
Rotational constants A, B, C (GHz): 5.91086, 3.28043, 3.20017
Dipole moment mu (Debye): 0.1799
Isotropic polarizability alpha (Bohr^3): 59.83
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 534.5684
Zero-point vibrational energy (Hartree): 0.144219
Internal energy at 0 K (Hartree): -234.469383
Internal energy at 298.15 K (Hartree): -234.46358
Enthalpy at 298.15 K (Hartree): -234.462636
Free energy at 298.15 K (Hartree): -234.498209
Heat capacity at 298.15 K (cal/mol K): 22.427
Atomization energy at 0 K (kcal/mol): -1497.249651689
Atomization energy at 298.15 K (kcal/mol): -1507.82882592
Atomization enthalpy at 298.15 K (kcal/mol): -1516.72062845
Atomization free energy at 298.15 K (kcal/mol): -1393.720706833