Molecule SMILES: CCCCC1CC(C)O1
Rotational constants A, B, C (GHz): 4.03062, 0.62114, 0.59203
Dipole moment mu (Debye): 1.4784
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 2048.0053
Zero-point vibrational energy (Hartree): 0.227689
Internal energy at 0 K (Hartree): -389.494219
Internal energy at 298.15 K (Hartree): -389.483518
Enthalpy at 298.15 K (Hartree): -389.482574
Free energy at 298.15 K (Hartree): -389.531127
Heat capacity at 298.15 K (cal/mol K): 38.865
Atomization energy at 0 K (kcal/mol): -2291.0955998641
Atomization energy at 298.15 K (kcal/mol): -2306.5994647271
Atomization enthalpy at 298.15 K (kcal/mol): -2320.826348775
Atomization free energy at 298.15 K (kcal/mol): -2124.8879185431