Molecule SMILES: CC12C3CC1C3C21CO1
Rotational constants A, B, C (GHz): 3.06574, 1.59899, 1.31581
Dipole moment mu (Debye): 1.7876
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1026.9708
Zero-point vibrational energy (Hartree): 0.158881
Internal energy at 0 K (Hartree): -385.794877
Internal energy at 298.15 K (Hartree): -385.787283
Enthalpy at 298.15 K (Hartree): -385.786339
Free energy at 298.15 K (Hartree): -385.826551
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1853.280060528
Atomization energy at 298.15 K (kcal/mol): -1865.4022793901
Atomization enthalpy at 298.15 K (kcal/mol): -1876.071187408
Atomization free energy at 298.15 K (kcal/mol): -1723.9008824171