Molecule SMILES: CCC12CCOC1C2C
Rotational constants A, B, C (GHz): 2.35543, 1.3717, 1.13287
Dipole moment mu (Debye): 1.494
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1237.6134
Zero-point vibrational energy (Hartree): 0.205739
Internal energy at 0 K (Hartree): -388.288357
Internal energy at 298.15 K (Hartree): -388.278851
Enthalpy at 298.15 K (Hartree): -388.277907
Free energy at 298.15 K (Hartree): -388.322581
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -2162.2579620201
Atomization energy at 298.15 K (kcal/mol): -2176.73459465
Atomization enthalpy at 298.15 K (kcal/mol): -2189.775486688
Atomization free energy at 298.15 K (kcal/mol): -2007.7370083151