Molecule SMILES: CCC1C2(C)CCC12C
Rotational constants A, B, C (GHz): 2.04309, 1.26745, 1.176
Dipole moment mu (Debye): 0.2201
Isotropic polarizability alpha (Bohr^3): 93.71
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1322.9348
Zero-point vibrational energy (Hartree): 0.227809
Internal energy at 0 K (Hartree): -352.347195
Internal energy at 298.15 K (Hartree): -352.336852
Enthalpy at 298.15 K (Hartree): -352.335908
Free energy at 298.15 K (Hartree): -352.38197
Heat capacity at 298.15 K (cal/mol K): 39.396
Atomization energy at 0 K (kcal/mol): -2335.512569411
Atomization energy at 298.15 K (kcal/mol): -2351.2417100051
Atomization enthalpy at 298.15 K (kcal/mol): -2365.468594053
Atomization free energy at 298.15 K (kcal/mol): -2168.2224350651