Molecule SMILES: C1C2CC11CC3OC2C13
Rotational constants A, B, C (GHz): 2.95567, 2.19789, 1.80299
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 840.8494
Zero-point vibrational energy (Hartree): 0.162108
Internal energy at 0 K (Hartree): -385.747889
Internal energy at 298.15 K (Hartree): -385.742027
Enthalpy at 298.15 K (Hartree): -385.741083
Free energy at 298.15 K (Hartree): -385.777538
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1823.7946676361
Atomization energy at 298.15 K (kcal/mol): -1837.0037320861
Atomization enthalpy at 298.15 K (kcal/mol): -1847.672640104
Atomization free energy at 298.15 K (kcal/mol): -1693.1447838001