Molecule SMILES: OC1C2C3CC2C13O
Rotational constants A, B, C (GHz): 3.41927, 2.21872, 1.70345
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 789.9073
Zero-point vibrational energy (Hartree): 0.130384
Internal energy at 0 K (Hartree): -383.657954
Internal energy at 298.15 K (Hartree): -383.65108
Enthalpy at 298.15 K (Hartree): -383.650136
Free energy at 298.15 K (Hartree): -383.688528
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1534.8744638201
Atomization energy at 298.15 K (kcal/mol): -1544.781575912
Atomization enthalpy at 298.15 K (kcal/mol): -1553.672123424
Atomization free energy at 298.15 K (kcal/mol): -1427.0470823141