Molecule SMILES: O=CCC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.13368, 1.03316, 0.90062
Dipole moment mu (Debye): 3.5491
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1292.1419
Zero-point vibrational energy (Hartree): 0.134293
Internal energy at 0 K (Hartree): -421.821201
Internal energy at 298.15 K (Hartree): -421.812804
Enthalpy at 298.15 K (Hartree): -421.811859
Free energy at 298.15 K (Hartree): -421.855725
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1733.465374595
Atomization energy at 298.15 K (kcal/mol): -1743.3059707331
Atomization enthalpy at 298.15 K (kcal/mol): -1752.788259232
Atomization free energy at 298.15 K (kcal/mol): -1618.9895352341