Molecule SMILES: C1OC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.84016, 2.29011, 1.9408
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 760.6954
Zero-point vibrational energy (Hartree): 0.156913
Internal energy at 0 K (Hartree): -347.73793
Internal energy at 298.15 K (Hartree): -347.732071
Enthalpy at 298.15 K (Hartree): -347.731127
Free energy at 298.15 K (Hartree): -347.767458
Heat capacity at 298.15 K (cal/mol K): 25.057
Atomization energy at 0 K (kcal/mol): -1721.393356453
Atomization energy at 298.15 K (kcal/mol): -1733.715123177
Atomization enthalpy at 298.15 K (kcal/mol): -1743.791662699
Atomization free energy at 298.15 K (kcal/mol): -1599.794662433