Molecule SMILES: CCCC1COC1
Rotational constants A, B, C (GHz): 7.4704, 1.21054, 1.13131
Dipole moment mu (Debye): 1.9721
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1088.9062
Zero-point vibrational energy (Hartree): 0.17152
Internal energy at 0 K (Hartree): -310.902795
Internal energy at 298.15 K (Hartree): -310.89474
Enthalpy at 298.15 K (Hartree): -310.893796
Free energy at 298.15 K (Hartree): -310.935993
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1728.3530587721
Atomization energy at 298.15 K (kcal/mol): -1740.1847409671
Atomization enthalpy at 298.15 K (kcal/mol): -1750.854904003
Atomization free energy at 298.15 K (kcal/mol): -1604.813479415