Molecule SMILES: CCC1CCC(C)C1
Rotational constants A, B, C (GHz): 4.76364, 1.08397, 0.94546
Dipole moment mu (Debye): 0.1158
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3778
Electronic spatial extent r2 (Bohr^2): 1342.9761
Zero-point vibrational energy (Hartree): 0.224568
Internal energy at 0 K (Hartree): -314.302021
Internal energy at 298.15 K (Hartree): -314.292789
Enthalpy at 298.15 K (Hartree): -314.291845
Free energy at 298.15 K (Hartree): -314.336171
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -2211.0135287931
Atomization energy at 298.15 K (kcal/mol): -2226.5506516331
Atomization enthalpy at 298.15 K (kcal/mol): -2240.185167185
Atomization free energy at 298.15 K (kcal/mol): -2052.458319727