Molecule SMILES: CCC1OC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.99426, 1.00085, 0.96284
Dipole moment mu (Debye): 2.3658
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1370.8106
Zero-point vibrational energy (Hartree): 0.179625
Internal energy at 0 K (Hartree): -424.190657
Internal energy at 298.15 K (Hartree): -424.180743
Enthalpy at 298.15 K (Hartree): -424.179799
Free energy at 298.15 K (Hartree): -424.226432
Heat capacity at 298.15 K (cal/mol K): 36.096
Atomization energy at 0 K (kcal/mol): -1964.6170998711
Atomization energy at 298.15 K (kcal/mol): -1977.059975832
Atomization enthalpy at 298.15 K (kcal/mol): -1988.91487586
Atomization free energy at 298.15 K (kcal/mol): -1824.184350725