Molecule SMILES: CC1C2C3C2(C)CC13C
Rotational constants A, B, C (GHz): 2.46352, 1.52901, 1.24114
Dipole moment mu (Debye): 0.2286
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1169.3223
Zero-point vibrational energy (Hartree): 0.204816
Internal energy at 0 K (Hartree): -351.124598
Internal energy at 298.15 K (Hartree): -351.115452
Enthalpy at 298.15 K (Hartree): -351.114508
Free energy at 298.15 K (Hartree): -351.157536
Heat capacity at 298.15 K (cal/mol K): 36.393
Atomization energy at 0 K (kcal/mol): -2196.173568452
Atomization energy at 298.15 K (kcal/mol): -2210.8767318311
Atomization enthalpy at 298.15 K (kcal/mol): -2223.917623869
Atomization free energy at 298.15 K (kcal/mol): -2041.1016618451