Molecule SMILES: O=C1C2CC(C2)C11CO1
Rotational constants A, B, C (GHz): 2.62043, 1.84753, 1.42046
Dipole moment mu (Debye): 3.66
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 950.1361
Zero-point vibrational energy (Hartree): 0.137275
Internal energy at 0 K (Hartree): -421.805418
Internal energy at 298.15 K (Hartree): -421.798421
Enthalpy at 298.15 K (Hartree): -421.797477
Free energy at 298.15 K (Hartree): -421.836759
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1723.561400048
Atomization energy at 298.15 K (kcal/mol): -1734.2805087861
Atomization enthalpy at 298.15 K (kcal/mol): -1743.763424794
Atomization free energy at 298.15 K (kcal/mol): -1607.08819954