Molecule SMILES: CC12CC3OC1C1C3C21
Rotational constants A, B, C (GHz): 2.80836, 2.05164, 1.82114
Dipole moment mu (Debye): 1.5801
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0996
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 869.012
Zero-point vibrational energy (Hartree): 0.162123
Internal energy at 0 K (Hartree): -385.872721
Internal energy at 298.15 K (Hartree): -385.866354
Enthalpy at 298.15 K (Hartree): -385.86541
Free energy at 298.15 K (Hartree): -385.902941
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1902.1278711241
Atomization energy at 298.15 K (kcal/mol): -1915.0200435291
Atomization enthalpy at 298.15 K (kcal/mol): -1925.688951547
Atomization free energy at 298.15 K (kcal/mol): -1771.836294927