Molecule SMILES: CCC1C2OC1C2C
Rotational constants A, B, C (GHz): 3.7785, 1.42044, 1.22965
Dipole moment mu (Debye): 1.8859
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1086.8838
Zero-point vibrational energy (Hartree): 0.176326
Internal energy at 0 K (Hartree): -348.939796
Internal energy at 298.15 K (Hartree): -348.9316
Enthalpy at 298.15 K (Hartree): -348.930656
Free energy at 298.15 K (Hartree): -348.972332
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1847.723468333
Atomization energy at 298.15 K (kcal/mol): -1860.3558520121
Atomization enthalpy at 298.15 K (kcal/mol): -1871.618383544
Atomization free energy at 298.15 K (kcal/mol): -1714.641359613