Molecule SMILES: CCC1CC2(CC2C)O1
Rotational constants A, B, C (GHz): 3.52144, 0.89552, 0.86658
Dipole moment mu (Debye): 1.475
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1518.4403
Zero-point vibrational energy (Hartree): 0.204071
Internal energy at 0 K (Hartree): -388.272184
Internal energy at 298.15 K (Hartree): -388.262289
Enthalpy at 298.15 K (Hartree): -388.261345
Free energy at 298.15 K (Hartree): -388.307432
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2152.109258963
Atomization energy at 298.15 K (kcal/mol): -2166.3417905921
Atomization enthalpy at 298.15 K (kcal/mol): -2179.38268263
Atomization free energy at 298.15 K (kcal/mol): -1998.2308744741