Molecule SMILES: CC1CCOC1OC=O
Rotational constants A, B, C (GHz): 2.53487, 1.21783, 0.95113
Dipole moment mu (Debye): 4.1973
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1277.0872
Zero-point vibrational energy (Hartree): 0.158924
Internal energy at 0 K (Hartree): -460.203704
Internal energy at 298.15 K (Hartree): -460.194608
Enthalpy at 298.15 K (Hartree): -460.193664
Free energy at 298.15 K (Hartree): -460.238519
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1836.4709769451
Atomization energy at 298.15 K (kcal/mol): -1847.649422271
Atomization enthalpy at 298.15 K (kcal/mol): -1858.3183302891
Atomization free energy at 298.15 K (kcal/mol): -1708.550757259