Molecule SMILES: CCCC12CCC1(C)O2
Rotational constants A, B, C (GHz): 3.17555, 0.94935, 0.83033
Dipole moment mu (Debye): 1.7023
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1528.4494
Zero-point vibrational energy (Hartree): 0.203761
Internal energy at 0 K (Hartree): -388.277069
Internal energy at 298.15 K (Hartree): -388.267019
Enthalpy at 298.15 K (Hartree): -388.266075
Free energy at 298.15 K (Hartree): -388.312337
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -2155.174640428
Atomization energy at 298.15 K (kcal/mol): -2169.3099081621
Atomization enthalpy at 298.15 K (kcal/mol): -2182.3508002
Atomization free energy at 298.15 K (kcal/mol): -2001.3088061191