Molecule SMILES: CC(C)C12CCC1C2O
Rotational constants A, B, C (GHz): 2.49514, 1.29548, 1.07905
Dipole moment mu (Debye): 1.2799
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1263.1216
Zero-point vibrational energy (Hartree): 0.204763
Internal energy at 0 K (Hartree): -388.266795
Internal energy at 298.15 K (Hartree): -388.256979
Enthalpy at 298.15 K (Hartree): -388.256035
Free energy at 298.15 K (Hartree): -388.301149
Heat capacity at 298.15 K (cal/mol K): 37.615
Atomization energy at 0 K (kcal/mol): -2148.7276129621
Atomization energy at 298.15 K (kcal/mol): -2163.0097178021
Atomization enthalpy at 298.15 K (kcal/mol): -2176.05060984
Atomization free energy at 298.15 K (kcal/mol): -1994.2882354271