Molecule SMILES: C1C2C1C1C2C11CCC1
Rotational constants A, B, C (GHz): 3.86451, 1.30865, 1.16377
Dipole moment mu (Debye): 0.1953
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1135.6744
Zero-point vibrational energy (Hartree): 0.183601
Internal energy at 0 K (Hartree): -349.864763
Internal energy at 298.15 K (Hartree): -349.857125
Enthalpy at 298.15 K (Hartree): -349.856181
Free energy at 298.15 K (Hartree): -349.89706
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -2033.467387351
Atomization energy at 298.15 K (kcal/mol): -2047.3397288141
Atomization enthalpy at 298.15 K (kcal/mol): -2059.194628842
Atomization free energy at 298.15 K (kcal/mol): -1891.3642092471