Molecule SMILES: CCC(C)C1CCCC1
Rotational constants A, B, C (GHz): 3.12818, 0.89484, 0.7399
Dipole moment mu (Debye): 0.0907
Isotropic polarizability alpha (Bohr^3): 95.89
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3762
Electronic spatial extent r2 (Bohr^2): 1673.8294
Zero-point vibrational energy (Hartree): 0.253154
Internal energy at 0 K (Hartree): -353.58626
Internal energy at 298.15 K (Hartree): -353.575753
Enthalpy at 298.15 K (Hartree): -353.574809
Free energy at 298.15 K (Hartree): -353.62245
Heat capacity at 298.15 K (cal/mol K): 39.538
Atomization energy at 0 K (kcal/mol): -2485.185388582
Atomization energy at 298.15 K (kcal/mol): -2502.5887231881
Atomization enthalpy at 298.15 K (kcal/mol): -2518.001599246
Atomization free energy at 298.15 K (kcal/mol): -2305.4122176991