Molecule SMILES: CC1COC(C)C11CO1
Rotational constants A, B, C (GHz): 2.17579, 1.73848, 1.11493
Dipole moment mu (Debye): 1.556
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1155.1614
Zero-point vibrational energy (Hartree): 0.181901
Internal energy at 0 K (Hartree): -424.215715
Internal energy at 298.15 K (Hartree): -424.206659
Enthalpy at 298.15 K (Hartree): -424.205715
Free energy at 298.15 K (Hartree): -424.24979
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1980.3412203931
Atomization energy at 298.15 K (kcal/mol): -1993.322499076
Atomization enthalpy at 298.15 K (kcal/mol): -2005.177399104
Atomization free energy at 298.15 K (kcal/mol): -1838.841705947