Molecule SMILES: CCC(C)(C)C1(CC1)C
Rotational constants A, B, C (GHz): 2.31247, 1.16888, 1.10842
Dipole moment mu (Debye): 0.1253
Isotropic polarizability alpha (Bohr^3): 95
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1364.4615
Zero-point vibrational energy (Hartree): 0.250222
Internal energy at 0 K (Hartree): -353.553108
Internal energy at 298.15 K (Hartree): -353.542086
Enthalpy at 298.15 K (Hartree): -353.541142
Free energy at 298.15 K (Hartree): -353.588275
Heat capacity at 298.15 K (cal/mol K): 43.251
Atomization energy at 0 K (kcal/mol): -2464.3822102141
Atomization energy at 298.15 K (kcal/mol): -2481.4623776851
Atomization enthalpy at 298.15 K (kcal/mol): -2496.875253743
Atomization free energy at 298.15 K (kcal/mol): -2283.9670976241