Molecule SMILES: CCC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.11956, 1.24666, 0.98425
Dipole moment mu (Debye): 1.7282
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1262.9705
Zero-point vibrational energy (Hartree): 0.183524
Internal energy at 0 K (Hartree): -387.091825
Internal energy at 298.15 K (Hartree): -387.083332
Enthalpy at 298.15 K (Hartree): -387.082388
Free energy at 298.15 K (Hartree): -387.125041
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -2039.274983146
Atomization energy at 298.15 K (kcal/mol): -2052.6101769051
Atomization enthalpy at 298.15 K (kcal/mol): -2064.465076933
Atomization free energy at 298.15 K (kcal/mol): -1897.4924621411