Molecule SMILES: CCC1C2C3COC1C23
Rotational constants A, B, C (GHz): 2.94896, 1.38751, 1.2765
Dipole moment mu (Debye): 1.5323
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1116.598
Zero-point vibrational energy (Hartree): 0.184397
Internal energy at 0 K (Hartree): -387.06513
Internal energy at 298.15 K (Hartree): -387.05727
Enthalpy at 298.15 K (Hartree): -387.056325
Free energy at 298.15 K (Hartree): -387.097715
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -2022.5236303911
Atomization energy at 298.15 K (kcal/mol): -2036.2560373471
Atomization enthalpy at 298.15 K (kcal/mol): -2048.110309866
Atomization free energy at 298.15 K (kcal/mol): -1880.3451512071