Molecule SMILES: CC12OC3C(CC13)C=C2
Rotational constants A, B, C (GHz): 2.89496, 1.86359, 1.66635
Dipole moment mu (Debye): 1.4942
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 917.5394
Zero-point vibrational energy (Hartree): 0.16075
Internal energy at 0 K (Hartree): -385.859355
Internal energy at 298.15 K (Hartree): -385.852462
Enthalpy at 298.15 K (Hartree): -385.851518
Free energy at 298.15 K (Hartree): -385.889977
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1893.74058583
Atomization energy at 298.15 K (kcal/mol): -1906.302688501
Atomization enthalpy at 298.15 K (kcal/mol): -1916.971596519
Atomization free energy at 298.15 K (kcal/mol): -1763.701268251