Molecule SMILES: CCC1(C)C(C)CC1C
Rotational constants A, B, C (GHz): 1.86746, 1.33776, 1.21024
Dipole moment mu (Debye): 0.031
Isotropic polarizability alpha (Bohr^3): 95.02
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1326.3449
Zero-point vibrational energy (Hartree): 0.250792
Internal energy at 0 K (Hartree): -353.561018
Internal energy at 298.15 K (Hartree): -353.550124
Enthalpy at 298.15 K (Hartree): -353.54918
Free energy at 298.15 K (Hartree): -353.595914
Heat capacity at 298.15 K (cal/mol K): 42.198
Atomization energy at 0 K (kcal/mol): -2469.345806404
Atomization energy at 298.15 K (kcal/mol): -2486.5062950271
Atomization enthalpy at 298.15 K (kcal/mol): -2501.919171085
Atomization free energy at 298.15 K (kcal/mol): -2288.760638875