Molecule SMILES: CC1(O)CCC2OC12
Rotational constants A, B, C (GHz): 3.20908, 2.01745, 1.75686
Dipole moment mu (Debye): 1.7617
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 838.6912
Zero-point vibrational energy (Hartree): 0.153444
Internal energy at 0 K (Hartree): -384.939113
Internal energy at 298.15 K (Hartree): -384.931456
Enthalpy at 298.15 K (Hartree): -384.930511
Free energy at 298.15 K (Hartree): -384.970481
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1710.9616468371
Atomization energy at 298.15 K (kcal/mol): -1722.15452487
Atomization enthalpy at 298.15 K (kcal/mol): -1732.230436883
Atomization free energy at 298.15 K (kcal/mol): -1590.261545705