Molecule SMILES: O=C1CCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.86182, 1.46133, 1.11684
Dipole moment mu (Debye): 1.7467
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1078.798
Zero-point vibrational energy (Hartree): 0.136976
Internal energy at 0 K (Hartree): -421.867938
Internal energy at 298.15 K (Hartree): -421.86032
Enthalpy at 298.15 K (Hartree): -421.859376
Free energy at 298.15 K (Hartree): -421.900454
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1762.793262728
Atomization energy at 298.15 K (kcal/mol): -1773.122688377
Atomization enthalpy at 298.15 K (kcal/mol): -1782.605604385
Atomization free energy at 298.15 K (kcal/mol): -1647.057385295