Molecule SMILES: C1C2C1C1C3CCC3C21
Rotational constants A, B, C (GHz): 2.98891, 1.6671, 1.57793
Dipole moment mu (Debye): 0.2231
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 974.6052
Zero-point vibrational energy (Hartree): 0.185859
Internal energy at 0 K (Hartree): -349.865593
Internal energy at 298.15 K (Hartree): -349.858862
Enthalpy at 298.15 K (Hartree): -349.857918
Free energy at 298.15 K (Hartree): -349.896222
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -2033.988219821
Atomization energy at 298.15 K (kcal/mol): -2048.4297119471
Atomization enthalpy at 298.15 K (kcal/mol): -2060.284611975
Atomization free energy at 298.15 K (kcal/mol): -1890.8383567051