Molecule SMILES: CC12OC3(CCC13)C=C2
Rotational constants A, B, C (GHz): 3.23098, 1.60076, 1.46513
Dipole moment mu (Debye): 1.8538
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 988.3662
Zero-point vibrational energy (Hartree): 0.158419
Internal energy at 0 K (Hartree): -385.764929
Internal energy at 298.15 K (Hartree): -385.757491
Enthalpy at 298.15 K (Hartree): -385.756547
Free energy at 298.15 K (Hartree): -385.796045
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1834.487420996
Atomization energy at 298.15 K (kcal/mol): -1846.707531262
Atomization enthalpy at 298.15 K (kcal/mol): -1857.37643928
Atomization free energy at 298.15 K (kcal/mol): -1704.758092863