Molecule SMILES: CCC1(C)CC2CC1C2
Rotational constants A, B, C (GHz): 2.86541, 1.30616, 1.18809
Dipole moment mu (Debye): 0.0858
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3697
Electronic spatial extent r2 (Bohr^2): 1221.9209
Zero-point vibrational energy (Hartree): 0.230876
Internal energy at 0 K (Hartree): -352.354518
Internal energy at 298.15 K (Hartree): -352.345676
Enthalpy at 298.15 K (Hartree): -352.344732
Free energy at 298.15 K (Hartree): -352.387376
Heat capacity at 298.15 K (cal/mol K): 36.217
Atomization energy at 0 K (kcal/mol): -2340.107817818
Atomization energy at 298.15 K (kcal/mol): -2356.7788494211
Atomization enthalpy at 298.15 K (kcal/mol): -2371.005733469
Atomization free energy at 298.15 K (kcal/mol): -2171.6147487191