Molecule SMILES: CC1CCOCC1=O
Rotational constants A, B, C (GHz): 2.97685, 2.0298, 1.29873
Dipole moment mu (Debye): 2.796
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 949.1463
Zero-point vibrational energy (Hartree): 0.154233
Internal energy at 0 K (Hartree): -384.967402
Internal energy at 298.15 K (Hartree): -384.95962
Enthalpy at 298.15 K (Hartree): -384.958676
Free energy at 298.15 K (Hartree): -384.999553
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1728.7132489381
Atomization energy at 298.15 K (kcal/mol): -1739.827688346
Atomization enthalpy at 298.15 K (kcal/mol): -1749.904227868
Atomization free energy at 298.15 K (kcal/mol): -1608.504487353