Molecule SMILES: CC12C3C4CC(C14)C23O
Rotational constants A, B, C (GHz): 2.7025, 1.87924, 1.43877
Dipole moment mu (Debye): 1.0316
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 972.92
Zero-point vibrational energy (Hartree): 0.1595
Internal energy at 0 K (Hartree): -385.818057
Internal energy at 298.15 K (Hartree): -385.810544
Enthalpy at 298.15 K (Hartree): -385.8096
Free energy at 298.15 K (Hartree): -385.84943
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1867.8257191481
Atomization energy at 298.15 K (kcal/mol): -1879.9987662391
Atomization enthalpy at 298.15 K (kcal/mol): -1890.667674257
Atomization free energy at 298.15 K (kcal/mol): -1738.2576608281