Molecule SMILES: CC(C)C1C2OCC12C
Rotational constants A, B, C (GHz): 2.40534, 1.25305, 1.05976
Dipole moment mu (Debye): 1.6908
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1303.5063
Zero-point vibrational energy (Hartree): 0.20393
Internal energy at 0 K (Hartree): -388.257956
Internal energy at 298.15 K (Hartree): -388.24803
Enthalpy at 298.15 K (Hartree): -388.247086
Free energy at 298.15 K (Hartree): -388.292722
Heat capacity at 298.15 K (cal/mol K): 37.358
Atomization energy at 0 K (kcal/mol): -2143.181060911
Atomization energy at 298.15 K (kcal/mol): -2157.3941397611
Atomization enthalpy at 298.15 K (kcal/mol): -2170.435031799
Atomization free energy at 298.15 K (kcal/mol): -1989.0002170841