Molecule SMILES: CCC1(COC1)C(C)C
Rotational constants A, B, C (GHz): 2.02221, 1.43076, 1.01961
Dipole moment mu (Debye): 1.9528
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1328.0366
Zero-point vibrational energy (Hartree): 0.227667
Internal energy at 0 K (Hartree): -389.474552
Internal energy at 298.15 K (Hartree): -389.463946
Enthalpy at 298.15 K (Hartree): -389.463002
Free energy at 298.15 K (Hartree): -389.510303
Heat capacity at 298.15 K (cal/mol K): 39.542
Atomization energy at 0 K (kcal/mol): -2278.7543803611
Atomization energy at 298.15 K (kcal/mol): -2294.3178585791
Atomization enthalpy at 298.15 K (kcal/mol): -2308.544742627
Atomization free energy at 298.15 K (kcal/mol): -2111.8206711271