Molecule SMILES: O=C1CC2(CC3CC23)O1
Rotational constants A, B, C (GHz): 4.84018, 1.10992, 1.0643
Dipole moment mu (Debye): 4.31
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1145.2483
Zero-point vibrational energy (Hartree): 0.1363
Internal energy at 0 K (Hartree): -421.826561
Internal energy at 298.15 K (Hartree): -421.819278
Enthalpy at 298.15 K (Hartree): -421.818334
Free energy at 298.15 K (Hartree): -421.858465
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1736.8288228351
Atomization energy at 298.15 K (kcal/mol): -1747.3684639991
Atomization enthalpy at 298.15 K (kcal/mol): -1756.851380007
Atomization free energy at 298.15 K (kcal/mol): -1620.7089098941