Molecule SMILES: CCC(C)C1CCC1C
Rotational constants A, B, C (GHz): 2.64554, 0.96714, 0.82237
Dipole moment mu (Debye): 0.0512
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3541
Electronic spatial extent r2 (Bohr^2): 1591.2484
Zero-point vibrational energy (Hartree): 0.251256
Internal energy at 0 K (Hartree): -353.560952
Internal energy at 298.15 K (Hartree): -353.550028
Enthalpy at 298.15 K (Hartree): -353.549084
Free energy at 298.15 K (Hartree): -353.596784
Heat capacity at 298.15 K (cal/mol K): 41.183
Atomization energy at 0 K (kcal/mol): -2469.30439081
Atomization energy at 298.15 K (kcal/mol): -2486.4460541631
Atomization enthalpy at 298.15 K (kcal/mol): -2501.858930221
Atomization free energy at 298.15 K (kcal/mol): -2289.3065717051