Molecule SMILES: C1C2C1C1CC3CC2C13
Rotational constants A, B, C (GHz): 2.78006, 1.99008, 1.64846
Dipole moment mu (Debye): 0.3049
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 924.7071
Zero-point vibrational energy (Hartree): 0.186859
Internal energy at 0 K (Hartree): -349.921541
Internal energy at 298.15 K (Hartree): -349.9152
Enthalpy at 298.15 K (Hartree): -349.914256
Free energy at 298.15 K (Hartree): -349.95171
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -2069.096093353
Atomization energy at 298.15 K (kcal/mol): -2083.7823139891
Atomization enthalpy at 298.15 K (kcal/mol): -2095.637214017
Atomization free energy at 298.15 K (kcal/mol): -1925.6575760971