Molecule SMILES: CCC12C(C)C1C1CC21
Rotational constants A, B, C (GHz): 2.27945, 1.42737, 1.1806
Dipole moment mu (Debye): 0.2844
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1221.4859
Zero-point vibrational energy (Hartree): 0.205246
Internal energy at 0 K (Hartree): -351.083875
Internal energy at 298.15 K (Hartree): -351.07461
Enthalpy at 298.15 K (Hartree): -351.073666
Free energy at 298.15 K (Hartree): -351.117675
Heat capacity at 298.15 K (cal/mol K): 36.136
Atomization energy at 0 K (kcal/mol): -2170.619519445
Atomization energy at 298.15 K (kcal/mol): -2185.2480092531
Atomization enthalpy at 298.15 K (kcal/mol): -2198.288901291
Atomization free energy at 298.15 K (kcal/mol): -2016.0885255961