Molecule SMILES: CCOC1CCC1=O
Rotational constants A, B, C (GHz): 4.06765, 1.25925, 1.02645
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1174.0279
Zero-point vibrational energy (Hartree): 0.151786
Internal energy at 0 K (Hartree): -384.940913
Internal energy at 298.15 K (Hartree): -384.93225
Enthalpy at 298.15 K (Hartree): -384.931306
Free energy at 298.15 K (Hartree): -384.974855
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1712.0911630371
Atomization energy at 298.15 K (kcal/mol): -1722.652767016
Atomization enthalpy at 298.15 K (kcal/mol): -1732.729306538
Atomization free energy at 298.15 K (kcal/mol): -1593.006270071