Molecule SMILES: C1CC23OC2CC2C1C32
Rotational constants A, B, C (GHz): 2.57548, 2.2187, 1.60409
Dipole moment mu (Debye): 2.0275
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 895.8641
Zero-point vibrational energy (Hartree): 0.162692
Internal energy at 0 K (Hartree): -385.858775
Internal energy at 298.15 K (Hartree): -385.852398
Enthalpy at 298.15 K (Hartree): -385.851454
Free energy at 298.15 K (Hartree): -385.889061
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1893.37663061
Atomization energy at 298.15 K (kcal/mol): -1906.262527925
Atomization enthalpy at 298.15 K (kcal/mol): -1916.931435943
Atomization free energy at 298.15 K (kcal/mol): -1763.126470007