Molecule SMILES: COCC1(C)CC2OC12
Rotational constants A, B, C (GHz): 3.00465, 1.09289, 0.97433
Dipole moment mu (Debye): 1.0827
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1319.2151
Zero-point vibrational energy (Hartree): 0.180443
Internal energy at 0 K (Hartree): -424.176242
Internal energy at 298.15 K (Hartree): -424.166807
Enthalpy at 298.15 K (Hartree): -424.165863
Free energy at 298.15 K (Hartree): -424.210615
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -1955.5715576361
Atomization energy at 298.15 K (kcal/mol): -1968.315010408
Atomization enthalpy at 298.15 K (kcal/mol): -1980.169910436
Atomization free energy at 298.15 K (kcal/mol): -1814.259040872