Molecule SMILES: CC12C3C=CC(C13)C2O
Rotational constants A, B, C (GHz): 2.48712, 1.91424, 1.48099
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 967.3535
Zero-point vibrational energy (Hartree): 0.16043
Internal energy at 0 K (Hartree): -385.86861
Internal energy at 298.15 K (Hartree): -385.861048
Enthalpy at 298.15 K (Hartree): -385.860103
Free energy at 298.15 K (Hartree): -385.90005
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1899.5481816251
Atomization energy at 298.15 K (kcal/mol): -1911.6904807751
Atomization enthalpy at 298.15 K (kcal/mol): -1922.358761284
Atomization free energy at 298.15 K (kcal/mol): -1770.0221664081