Molecule SMILES: CCC1(C)CCCOC1
Rotational constants A, B, C (GHz): 2.81758, 1.14703, 1.04101
Dipole moment mu (Debye): 1.2862
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1331.4563
Zero-point vibrational energy (Hartree): 0.230065
Internal energy at 0 K (Hartree): -389.510856
Internal energy at 298.15 K (Hartree): -389.501255
Enthalpy at 298.15 K (Hartree): -389.50031
Free energy at 298.15 K (Hartree): -389.544668
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -2301.5354670971
Atomization energy at 298.15 K (kcal/mol): -2317.7295918601
Atomization enthalpy at 298.15 K (kcal/mol): -2331.955848399
Atomization free energy at 298.15 K (kcal/mol): -2133.3850179121