Molecule SMILES: CC1CC2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.28301, 1.55577, 1.04102
Dipole moment mu (Debye): 3.3375
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1204.1429
Zero-point vibrational energy (Hartree): 0.18403
Internal energy at 0 K (Hartree): -387.122212
Internal energy at 298.15 K (Hartree): -387.113846
Enthalpy at 298.15 K (Hartree): -387.112902
Free energy at 298.15 K (Hartree): -387.155039
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -2058.3430991291
Atomization energy at 298.15 K (kcal/mol): -2071.7579865311
Atomization enthalpy at 298.15 K (kcal/mol): -2083.612886559
Atomization free energy at 298.15 K (kcal/mol): -1916.3164771231