Molecule SMILES: CC1C2C3OC3(CO)C12
Rotational constants A, B, C (GHz): 2.85873, 1.40499, 1.15238
Dipole moment mu (Debye): 2.3277
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1119.3429
Zero-point vibrational energy (Hartree): 0.158802
Internal energy at 0 K (Hartree): -422.965364
Internal energy at 298.15 K (Hartree): -422.957062
Enthalpy at 298.15 K (Hartree): -422.956118
Free energy at 298.15 K (Hartree): -422.998059
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1823.5863346481
Atomization energy at 298.15 K (kcal/mol): -1835.263649629
Atomization enthalpy at 298.15 K (kcal/mol): -1845.9325576471
Atomization free energy at 298.15 K (kcal/mol): -1694.591819554