Molecule SMILES: CC1(C)OC1CCO
Rotational constants A, B, C (GHz): 4.94652, 0.94715, 0.88497
Dipole moment mu (Debye): 0.9158
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1363.3369
Zero-point vibrational energy (Hartree): 0.174134
Internal energy at 0 K (Hartree): -386.127365
Internal energy at 298.15 K (Hartree): -386.117578
Enthalpy at 298.15 K (Hartree): -386.116633
Free energy at 298.15 K (Hartree): -386.162134
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -1828.7488511911
Atomization energy at 298.15 K (kcal/mol): -1840.382240542
Atomization enthalpy at 298.15 K (kcal/mol): -1851.644144565
Atomization free energy at 298.15 K (kcal/mol): -1696.811946396