Molecule SMILES: CC1(C)COCC2OC12
Rotational constants A, B, C (GHz): 2.38649, 1.66635, 1.32286
Dipole moment mu (Debye): 1.0563
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1072.6712
Zero-point vibrational energy (Hartree): 0.182509
Internal energy at 0 K (Hartree): -424.219285
Internal energy at 298.15 K (Hartree): -424.210641
Enthalpy at 298.15 K (Hartree): -424.209697
Free energy at 298.15 K (Hartree): -424.251929
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -1982.5814275231
Atomization energy at 298.15 K (kcal/mol): -1995.821239914
Atomization enthalpy at 298.15 K (kcal/mol): -2007.6761399421
Atomization free energy at 298.15 K (kcal/mol): -1840.183947698