Molecule SMILES: CCC1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.03924, 1.02873, 0.89674
Dipole moment mu (Debye): 1.6622
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1366.8558
Zero-point vibrational energy (Hartree): 0.182962
Internal energy at 0 K (Hartree): -387.066754
Internal energy at 298.15 K (Hartree): -387.058181
Enthalpy at 298.15 K (Hartree): -387.057237
Free energy at 298.15 K (Hartree): -387.100194
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -2023.5427050071
Atomization energy at 298.15 K (kcal/mol): -2036.8276980461
Atomization enthalpy at 298.15 K (kcal/mol): -2048.682598074
Atomization free energy at 298.15 K (kcal/mol): -1881.900746018