Molecule SMILES: C1OC2CC3CC12C=C3
Rotational constants A, B, C (GHz): 3.12242, 1.85787, 1.56505
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 909.8155
Zero-point vibrational energy (Hartree): 0.162911
Internal energy at 0 K (Hartree): -385.859111
Internal energy at 298.15 K (Hartree): -385.852776
Enthalpy at 298.15 K (Hartree): -385.851832
Free energy at 298.15 K (Hartree): -385.889324
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1893.587473634
Atomization energy at 298.15 K (kcal/mol): -1906.499726327
Atomization enthalpy at 298.15 K (kcal/mol): -1917.168634345
Atomization free energy at 298.15 K (kcal/mol): -1763.2915048741