Molecule SMILES: CCCC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 3.06109, 1.05649, 0.92005
Dipole moment mu (Debye): 0.1202
Isotropic polarizability alpha (Bohr^3): 93.22
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3638
Electronic spatial extent r2 (Bohr^2): 1433.1185
Zero-point vibrational energy (Hartree): 0.229517
Internal energy at 0 K (Hartree): -352.306763
Internal energy at 298.15 K (Hartree): -352.297312
Enthalpy at 298.15 K (Hartree): -352.296368
Free energy at 298.15 K (Hartree): -352.340972
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -2310.141125523
Atomization energy at 298.15 K (kcal/mol): -2326.4300041451
Atomization enthalpy at 298.15 K (kcal/mol): -2340.656888193
Atomization free energy at 298.15 K (kcal/mol): -2142.4958210831