Molecule SMILES: C1CC23CC4(COC24)C13
Rotational constants A, B, C (GHz): 2.78179, 1.8607, 1.62683
Dipole moment mu (Debye): 0.9014
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1368
Electronic spatial extent r2 (Bohr^2): 916.2013
Zero-point vibrational energy (Hartree): 0.16093
Internal energy at 0 K (Hartree): -385.797229
Internal energy at 298.15 K (Hartree): -385.790331
Enthalpy at 298.15 K (Hartree): -385.789387
Free energy at 298.15 K (Hartree): -385.827844
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1854.7559616961
Atomization energy at 298.15 K (kcal/mol): -1867.3149268221
Atomization enthalpy at 298.15 K (kcal/mol): -1877.98383484
Atomization free energy at 298.15 K (kcal/mol): -1724.7122515541