Molecule SMILES: C1CC1C(=O)C2CC2
Rotational constants A, B, C (GHz): 5.60731, 1.17444, 1.14389
Dipole moment mu (Debye): 2.5041
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1115.6475
Zero-point vibrational energy (Hartree): 0.153987
Internal energy at 0 K (Hartree): -347.804454
Internal energy at 298.15 K (Hartree): -347.796549
Enthalpy at 298.15 K (Hartree): -347.795604
Free energy at 298.15 K (Hartree): -347.837473
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1763.1377651691
Atomization energy at 298.15 K (kcal/mol): -1774.175648479
Atomization enthalpy at 298.15 K (kcal/mol): -1784.251560492
Atomization free energy at 298.15 K (kcal/mol): -1643.729705068