Molecule SMILES: CC1CCCOCC1=O
Rotational constants A, B, C (GHz): 2.27578, 1.51613, 1.06063
Dipole moment mu (Debye): 3.0608
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1201.5732
Zero-point vibrational energy (Hartree): 0.183203
Internal energy at 0 K (Hartree): -424.244519
Internal energy at 298.15 K (Hartree): -424.235385
Enthalpy at 298.15 K (Hartree): -424.234441
Free energy at 298.15 K (Hartree): -424.278842
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -1998.4159896291
Atomization energy at 298.15 K (kcal/mol): -2011.3483226101
Atomization enthalpy at 298.15 K (kcal/mol): -2023.203222638
Atomization free energy at 298.15 K (kcal/mol): -1857.0720974151