Molecule SMILES: O=CC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 5.16319, 1.06098, 0.99266
Dipole moment mu (Debye): 3.3264
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1215.9166
Zero-point vibrational energy (Hartree): 0.161165
Internal energy at 0 K (Hartree): -385.86425
Internal energy at 298.15 K (Hartree): -385.85701
Enthalpy at 298.15 K (Hartree): -385.856066
Free energy at 298.15 K (Hartree): -385.89618
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1896.8122423851
Atomization energy at 298.15 K (kcal/mol): -1909.1565994331
Atomization enthalpy at 298.15 K (kcal/mol): -1919.825507451
Atomization free energy at 298.15 K (kcal/mol): -1767.593706578