Molecule SMILES: OC12CC3CC4C1C2C34
Rotational constants A, B, C (GHz): 3.25024, 1.79076, 1.55561
Dipole moment mu (Debye): 1.4406
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 915.8404
Zero-point vibrational energy (Hartree): 0.161807
Internal energy at 0 K (Hartree): -385.848648
Internal energy at 298.15 K (Hartree): -385.84211
Enthalpy at 298.15 K (Hartree): -385.841166
Free energy at 298.15 K (Hartree): -385.878958
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1887.0218469671
Atomization energy at 298.15 K (kcal/mol): -1899.8067153331
Atomization enthalpy at 298.15 K (kcal/mol): -1910.475623351
Atomization free energy at 298.15 K (kcal/mol): -1756.7867465801