Molecule SMILES: CC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.42475, 2.28889, 1.77006
Dipole moment mu (Debye): 0.1917
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 836.5689
Zero-point vibrational energy (Hartree): 0.179571
Internal energy at 0 K (Hartree): -311.860085
Internal energy at 298.15 K (Hartree): -311.853274
Enthalpy at 298.15 K (Hartree): -311.85233
Free energy at 298.15 K (Hartree): -311.890451
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1934.3799511971
Atomization energy at 298.15 K (kcal/mol): -1947.8820623501
Atomization enthalpy at 298.15 K (kcal/mol): -1959.144593882
Atomization free energy at 298.15 K (kcal/mol): -1800.192171619