Molecule SMILES: CC12C3CC1CC23O
Rotational constants A, B, C (GHz): 2.7296, 2.41652, 1.84709
Dipole moment mu (Debye): 0.9186
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 821.9874
Zero-point vibrational energy (Hartree): 0.153971
Internal energy at 0 K (Hartree): -347.755424
Internal energy at 298.15 K (Hartree): -347.748111
Enthalpy at 298.15 K (Hartree): -347.747167
Free energy at 298.15 K (Hartree): -347.786358
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1732.3709988991
Atomization energy at 298.15 K (kcal/mol): -1743.7803675371
Atomization enthalpy at 298.15 K (kcal/mol): -1753.856907059
Atomization free energy at 298.15 K (kcal/mol): -1611.6545825331