Molecule SMILES: CC(C)C1OC11CCC1
Rotational constants A, B, C (GHz): 3.09931, 1.02851, 0.90504
Dipole moment mu (Debye): 1.7124
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1429.1286
Zero-point vibrational energy (Hartree): 0.204171
Internal energy at 0 K (Hartree): -388.274882
Internal energy at 298.15 K (Hartree): -388.265073
Enthalpy at 298.15 K (Hartree): -388.264129
Free energy at 298.15 K (Hartree): -388.309753
Heat capacity at 298.15 K (cal/mol K): 36.956
Atomization energy at 0 K (kcal/mol): -2153.802278245
Atomization energy at 298.15 K (kcal/mol): -2168.088775648
Atomization enthalpy at 298.15 K (kcal/mol): -2181.129667686
Atomization free energy at 298.15 K (kcal/mol): -1999.687322863