Molecule SMILES: CC(C)CCC1COC1
Rotational constants A, B, C (GHz): 4.11428, 0.63149, 0.57586
Dipole moment mu (Debye): 1.9693
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 2008.5162
Zero-point vibrational energy (Hartree): 0.227789
Internal energy at 0 K (Hartree): -389.479692
Internal energy at 298.15 K (Hartree): -389.468944
Enthalpy at 298.15 K (Hartree): -389.468
Free energy at 298.15 K (Hartree): -389.517081
Heat capacity at 298.15 K (cal/mol K): 38.554
Atomization energy at 0 K (kcal/mol): -2281.9797766211
Atomization energy at 298.15 K (kcal/mol): -2297.4541485611
Atomization enthalpy at 298.15 K (kcal/mol): -2311.681032609
Atomization free energy at 298.15 K (kcal/mol): -2116.0739271291